ChemSpider 2D Image | (1S,2R)-2-Phenylcyclopropanecarboxylic acid | C10H10O2

(1S,2R)-2-Phenylcyclopropanecarboxylic acid

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID643284

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2R)-2-Phenylcyclopropancarbonsäure [German] [ACD/IUPAC Name]
(1S,2R)-2-Phenylcyclopropanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,2R)-2-phénylcyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2-phenyl-, (1S,2R)- [ACD/Index Name]
(+)-(1S,2R)-2-Phenylcyclopropanecarboxylic acid
(1S,2R)-2-(2H5)Phenylcyclopropane-1-carboxylic acid
(1S,2R)-2-phenylcyclopropane-1-carboxylic acid
(1S,2S)-2-phenylcyclopropane-1-carboxylic acid
107077-95-2 [RN]
23020-15-7 [RN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 317.1±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 144.3±19.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 44.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.48
    ACD/KOC (pH 5.5): 24.34
    ACD/LogD (pH 7.4): -0.97
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 129.7±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000667  (Modified Grain method)
    Subcooled liquid VP: 0.00238 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):  1176
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1078.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-008  atm-m3/mole
   Group Method:   2.13E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -5.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9258
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9357  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4743
   Biowin6 (MITI Non-Linear Model):   0.4871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6020
 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):  0.317 Pa (0.00238 mm Hg)
  Log Koa (Koawin est  ): 8.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-006 
       Octanol/air (Koa) model:  5.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000341 
       Mackay model           :  0.000756 
       Octanol/air (Koa) model:  0.0046 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2769 E-12 cm3/molecule-sec
      Half-Life =     2.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.07
      Log Koc:  1.950 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.501E+005  hours   (1.459E+004 days)
    Half-Life from Model Lake : 3.819E+006  hours   (1.591E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.0379          48.6         1000       
   Water     18.7            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 748 hr

    Click to predict properties on the Chemicalize site


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