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ChemSpider 2D Image | Methyl 3-[(2,2-dicyanovinyl)amino]-2-thiophenecarboxylate | C10H7N3O2S

Methyl 3-[(2,2-dicyanovinyl)amino]-2-thiophenecarboxylate

  • Molecular FormulaC10H7N3O2S
  • Average mass233.247 Da
  • Monoisotopic mass233.025894 Da
  • ChemSpider ID2083725

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Thiophenecarboxylic acid, 3-[(2,2-dicyanoethenyl)amino]-, methyl ester [ACD/Index Name]
3-[(2,2-Dicyanovinyl)amino]-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(2,2-dicyanovinyl)amino]-2-thiophenecarboxylate [ACD/IUPAC Name]
methyl 3-[(2,2-dicyanovinyl)amino]thiophene-2-carboxylate
Methyl-3-[(2,2-dicyanvinyl)amino]-2-thiophencarboxylat [German] [ACD/IUPAC Name]
666702-68-7 [RN]
METHYL 3-((2,2-DICYANOVINYL)AMINO)THIOPHENE-2-CARBOXYLATE
methyl 3-[(2,2-dicyanoeth-1-en-1-yl)amino]thiophene-2-carboxylate
MFCD00104591 [MDL number]
MS-11423

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00140700 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 392.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.3±27.9 °C
Index of Refraction: 1.638
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.37
ACD/KOC (pH 5.5): 279.54
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.37
ACD/KOC (pH 7.4): 279.54
Polar Surface Area: 114 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 166.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-007  (Modified Grain method)
    Subcooled liquid VP: 6.94E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2955
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Allylic/Vinyl Nitriles
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.030E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1909
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3706
   Biowin6 (MITI Non-Linear Model):   0.0969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3862
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000925 Pa (6.94E-006 mm Hg)
  Log Koa (Koawin est  ): 12.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00324 
       Octanol/air (Koa) model:  0.343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.5367 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000438 E-17 cm3/molecule-sec
      Half-Life =  2619.425 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.74
      Log Koc:  1.798 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.041E+009  hours   (2.934E+008 days)
    Half-Life from Model Lake : 7.681E+010  hours   (3.2E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.91e-006       3.75         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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