ChemSpider 2D Image | 3'-(Isopropoxycarbonyl)-3-biphenylcarboxylic acid | C17H16O4

3'-(Isopropoxycarbonyl)-3-biphenylcarboxylic acid

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID2037432

More details:

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

[1,1'-Biphenyl]-3,3'-dicarboxylic acid, mono(1-methylethyl) ester [ACD/Index Name]
3'-(Isopropoxycarbonyl)-3-biphenylcarbonsäure [German] [ACD/IUPAC Name]
3'-(Isopropoxycarbonyl)-3-biphenylcarboxylic acid [ACD/IUPAC Name]
3'-(Isopropoxycarbonyl)biphenyl-3-carboxylic acid
Acide 3'-(isopropoxycarbonyl)-3-biphénylcarboxylique [French] [ACD/IUPAC Name]
3'-(isopropoxycarbonyl)-[1,1'-biphenyl]-3-carboxylic acid
3-(ISOPROPOXYCARBONYL)BIPHENYL-3-CARBOXYLIC ACID
3'-[(propan-2-yloxy)carbonyl]-[1,1'-biphenyl]-3-carboxylic acid
728918-79-4 [RN]
Biphenyl-3,3'-dicarboxylic acid 3-isopropyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 477.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 176.3±20.3 °C
Index of Refraction: 1.575
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 38.10
ACD/KOC (pH 5.5): 184.49
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 5.90
Polar Surface Area: 64 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 238.5±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  2.738
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-011  atm-m3/mole
   Group Method:   3.88E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.326E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -8.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9632
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7990  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6029
   Biowin6 (MITI Non-Linear Model):   0.5273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1851
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  1.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3104 E-12 cm3/molecule-sec
      Half-Life =     1.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  731.4
      Log Koc:  2.864 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.614E-002  L/mol-sec
  Kb Half-Life at pH 8:     221.964  days   
  Kb Half-Life at pH 7:       6.077  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.544E+007  hours   (1.06E+006 days)
    Half-Life from Model Lake : 2.776E+008  hours   (1.157E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00116         40.7         1000       
   Water     15              360          1000       
   Soil      80.5            720          1000       
   Sediment  4.41            3.24e+003    0          
     Persistence Time: 816 hr

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