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Search term: MF = 'C_{31}H_{28}O_{4}'
ChemSpider 2D Image | 2,2-Bis(diphenylmethyl)-3-ethoxy-3-oxopropanoic acid | C31H28O4

2,2-Bis(diphenylmethyl)-3-ethoxy-3-oxopropanoic acid

  • Molecular FormulaC31H28O4
  • Average mass464.552 Da
  • Monoisotopic mass464.198761 Da
  • ChemSpider ID241057

More details:

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

2,2-Bis(diphenylmethyl)-3-ethoxy-3-oxopropanoic acid [ACD/IUPAC Name]
2,2-Bis(diphenylmethyl)-3-ethoxy-3-oxopropansäure [German] [ACD/IUPAC Name]
Acide 2,2-bis(diphénylméthyl)-3-éthoxy-3-oxopropanoïque [French] [ACD/IUPAC Name]
Propanedioic acid, 2,2-bis(diphenylmethyl)-, monoethyl ester [ACD/Index Name]

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

NSC119645 [DBID]
NSC119646 [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: 567.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 181.0±20.3 °C
Index of Refraction: 1.609
Molar Refractivity: 135.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 230.47
ACD/KOC (pH 5.5): 332.15
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 15.80
ACD/KOC (pH 7.4): 22.77
Polar Surface Area: 64 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 391.3±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-010 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):  0.006362
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.603E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -11.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2110
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1173
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3917
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 17.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  2.02E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4578 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.532E+006
      Log Koc:  6.656 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.962E-008  L/mol-sec
  Kb Half-Life at pH 8: 1.120E+006  years  
  Kb Half-Life at pH 7: 1.120E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.707E+009  hours   (4.045E+008 days)
    Half-Life from Model Lake : 1.059E+011  hours   (4.412E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.00545         10.1         1000       
   Water     2.05            900          1000       
   Soil      41.9            1.8e+003     1000       
   Sediment  56              8.1e+003     0          
     Persistence Time: 3.83e+003 hr

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