Found 4 results

Search term: MF = 'C_{11}H_{9}D_{3}O_{2}'
ChemSpider 2D Image | Methyl (1S,2S,3S)-2-phenyl(1,2,3-~2~H_3_)cyclopropanecarboxylate | C11H9D3O2

Methyl (1S,2S,3S)-2-phenyl(1,2,3-2H3)cyclopropanecarboxylate

  • Molecular FormulaC11H9D3O2
  • Average mass179.230 Da
  • Monoisotopic mass179.102554 Da
  • ChemSpider ID9703233

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,2S,3S)-2-Phényl(1,2,3-2H3)cyclopropanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopropane-1,2,3-d3-carboxylic acid, 2-phenyl-, methyl ester, (1S,2S,3S)- [ACD/Index Name]
Methyl (1S,2S,3S)-2-phenyl(1,2,3-2H3)cyclopropanecarboxylate [ACD/IUPAC Name]
Methyl-(1S,2S,3S)-2-phenyl(1,2,3-2H3)cyclopropancarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 248.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 95.8±9.0 °C
Index of Refraction: 1.548
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.42
ACD/KOC (pH 5.5): 429.03
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.42
ACD/KOC (pH 7.4): 429.03
Polar Surface Area: 26 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 155.0±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0251  (Modified Grain method)
    Subcooled liquid VP: 0.0265 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):  231.6
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.86 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-005  atm-m3/mole
   Group Method:   8.48E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.513E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -3.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0206
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8971  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5955
   Biowin6 (MITI Non-Linear Model):   0.7056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5075
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.53 Pa (0.0265 mm Hg)
  Log Koa (Koawin est  ): 6.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E-007 
       Octanol/air (Koa) model:  3.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.07E-005 
       Mackay model           :  6.79E-005 
       Octanol/air (Koa) model:  2.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9487 E-12 cm3/molecule-sec
      Half-Life =     2.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.93E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.271E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.728  years  
  Kb Half-Life at pH 7:      17.278  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.191 (BCF = 0.6439)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      917.9  hours   (38.25 days)
    Half-Life from Model Lake : 1.012E+004  hours   (421.9 days)

 Removal In Wastewater Treatment:
    Total removal:               4.35  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.19  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.49            51.9         1000       
   Water     24.3            360          1000       
   Soil      73              720          1000       
   Sediment  0.282           3.24e+003    0          
     Persistence Time: 501 hr

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