ChemSpider 2D Image | 2',4-Dicyclopropyl-5'-isopropyl-2-biphenylcarboxylic acid | C22H24O2

2',4-Dicyclopropyl-5'-isopropyl-2-biphenylcarboxylic acid

  • Molecular FormulaC22H24O2
  • Average mass320.425 Da
  • Monoisotopic mass320.177643 Da
  • ChemSpider ID1451854

More details:

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

[1,1'-Biphenyl]-2-carboxylic acid, 2',4-dicyclopropyl-5'-(1-methylethyl)- [ACD/Index Name]
2',4-Dicyclopropyl-5'-isopropyl-2-biphenylcarbonsäure [German] [ACD/IUPAC Name]
2',4-Dicyclopropyl-5'-isopropyl-2-biphenylcarboxylic acid [ACD/IUPAC Name]
2',4-Dicyclopropyl-5'-isopropylbiphenyl-2-carboxylic acid
Acide 2',4-dicyclopropyl-5'-isopropyl-2-biphénylcarboxylique [French] [ACD/IUPAC Name]
2',4-dicyclopropyl-5'-isopropyl-[1,1'-biphenyl]-2-carboxylic acid
300701-31-9 [RN]
5-cyclopropyl-2-(2-cyclopropyl-5-propan-2-ylphenyl)benzoic acid

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 456.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 214.1±23.4 °C
    Index of Refraction: 1.620
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.44
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 742.73
    ACD/KOC (pH 5.5): 1521.34
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 24.57
    ACD/KOC (pH 7.4): 50.32
    Polar Surface Area: 37 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 273.3±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.7E-007 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):  0.00413
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045884 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 :   1.19E-008  atm-m3/mole
   Group Method:   5.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.624E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -6.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9359
   Biowin2 (Non-Linear Model)     :   0.9316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2356
   Biowin6 (MITI Non-Linear Model):   0.1435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3542
 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):  2.27E-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 13.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  13.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2051 E-12 cm3/molecule-sec
      Half-Life =     0.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.021E+005
      Log Koc:  5.009 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.829E+006  hours   (7.621E+004 days)
    Half-Life from Model Lake : 1.995E+007  hours   (8.314E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0135          18.1         1000       
   Water     1.68            900          1000       
   Soil      39.8            1.8e+003     1000       
   Sediment  58.5            8.1e+003     0          
     Persistence Time: 3.98e+003 hr

    Click to predict properties on the Chemicalize site


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