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ChemSpider 2D Image | 2,3-Diphenyl-2-cyclopropene-1-carboxylic acid | C16H12O2

2,3-Diphenyl-2-cyclopropene-1-carboxylic acid

  • Molecular FormulaC16H12O2
  • Average mass236.265 Da
  • Monoisotopic mass236.083725 Da
  • ChemSpider ID308233

More details:

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

17825-58-0 [RN]
2,3-Diphenyl-2-cyclopropen-1-carbonsäure [German] [ACD/IUPAC Name]
2,3-Diphenyl-2-cyclopropene-1-carboxylic acid [ACD/IUPAC Name]
2-Cyclopropene-1-carboxylic acid, 2,3-diphenyl- [ACD/Index Name]
Acide 2,3-diphényl-2-cyclopropène-1-carboxylique [French] [ACD/IUPAC Name]
MFCD00157043 [MDL number]
[17825-58-0] [RN]
1,2-Diphenyl-cyclopropene-3-carboxylic acid
2,3-diphenylcycloprop-2-ene-1-carboxylic acid
2,3-Diphenylcycloprop-2-enecarboxylic acid
More...

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

NSC406044 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 394.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 181.9±22.6 °C
Index of Refraction: 1.670
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 18.27
ACD/KOC (pH 5.5): 96.10
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.95
Polar Surface Area: 37 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 183.1±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-007  (Modified Grain method)
    Subcooled liquid VP: 1.5E-005 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):  18.23
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.798 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 :   7.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -7.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9639
   Biowin2 (Non-Linear Model)     :   0.9801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0857  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9022  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2850
   Biowin6 (MITI Non-Linear Model):   0.1102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5444
 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):  0.002 Pa (1.5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0514 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.2154 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.0793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3506
      Log Koc:  3.545 

 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: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.198E+006  hours   (4.993E+004 days)
    Half-Life from Model Lake : 1.307E+007  hours   (5.447E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.00215         0.0255       1000       
   Water     22.1            360          1000       
   Soil      73.5            720          1000       
   Sediment  4.36            3.24e+003    0          
     Persistence Time: 513 hr

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