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Search term: IVYXLCYENQNVHM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,2-Diphenylpentanoic Acid | C17H18O2

2,2-Diphenylpentanoic Acid

  • Molecular FormulaC17H18O2
  • Average mass254.324 Da
  • Monoisotopic mass254.130676 Da
  • ChemSpider ID87336

More details:

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

2,2-Diphenylpentanoic Acid [ACD/IUPAC Name]
2,2-Diphenylpentansäure [German] [ACD/IUPAC Name]
212-665-6 [EINECS]
841-32-7 [RN]
Acide 2,2-diphénylpentanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-phenyl-α-propyl- [ACD/Index Name]
MFCD00040210 [MDL number]
"2,2-DIPHENYLPENTANOIC ACID"
"2,2-DIPHENYLPENTANOIC ACID"|"2,2-DIPHENYLPENTANOIC ACID"
[841-32-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 88046 [DBID]
NSC88046 [DBID]
SKF 2314 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 332.7±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 169.2±15.2 °C
    Index of Refraction: 1.567
    Molar Refractivity: 75.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 171.27
    ACD/KOC (pH 5.5): 820.07
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 2.75
    ACD/KOC (pH 7.4): 13.15
    Polar Surface Area: 37 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 230.3±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  8.003
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6558 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 :   8.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.641E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -6.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7714
   Biowin2 (Non-Linear Model)     :   0.8716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8336  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3857
   Biowin6 (MITI Non-Linear Model):   0.2309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1431
 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):  0.00217 Pa (1.63E-005 mm Hg)
  Log Koa (Koawin est  ): 10.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.0228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0475 
       Mackay model           :  0.0994 
       Octanol/air (Koa) model:  0.645 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8407 E-12 cm3/molecule-sec
      Half-Life =     0.903 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5911
      Log Koc:  3.772 

 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: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.118E+005  hours   (4659 days)
    Half-Life from Model Lake :  1.22E+006  hours   (5.083E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.131           21.7         1000       
   Water     15.3            360          1000       
   Soil      78.7            720          1000       
   Sediment  5.87            3.24e+003    0          
     Persistence Time: 785 hr

    Click to predict properties on the Chemicalize site


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