ChemSpider 2D Image | 4-Cyclopropylbenzoic acid | C10H10O2

4-Cyclopropylbenzoic acid

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID248379

More details:

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

4-Cyclopropylbenzoesäure [German] [ACD/IUPAC Name]
4-Cyclopropylbenzoic acid [ACD/IUPAC Name]
Acide 4-cyclopropylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-cyclopropyl- [ACD/Index Name]
MFCD01069076 [MDL number]
[1798-82-9] [RN]
1798-82-9 [RN]
1-Cyclopropyl-1,2,3-benzotriazole-5-carboxylic acid
4-Cyclopropyl-benzoic acid
4-cyclopropylbenzoic acid（ws204977）
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC135139 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 305.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 139.9±16.7 °C
Index of Refraction: 1.613
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 6.98
ACD/KOC (pH 5.5): 67.28
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.53
Polar Surface Area: 37 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 130.0±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000529  (Modified Grain method)
    Subcooled liquid VP: 0.0019 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):  119.4
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.889 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 :   9.30E-008  atm-m3/mole
   Group Method:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.455E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -5.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9019
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8538  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6692
   Biowin6 (MITI Non-Linear Model):   0.8182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3985
 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):  0.253 Pa (0.0019 mm Hg)
  Log Koa (Koawin est  ): 8.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000428 
       Mackay model           :  0.000946 
       Octanol/air (Koa) model:  0.0085 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3481 E-12 cm3/molecule-sec
      Half-Life =     4.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.25
      Log Koc:  1.941 

 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: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.214E+004  hours   (2589 days)
    Half-Life from Model Lake :  6.78E+005  hours   (2.825E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.197           109          1000       
   Water     16.8            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.428           3.24e+003    0          
     Persistence Time: 758 hr

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