ChemSpider 2D Image | UC2010020 | C15H14O

UC2010020

  • Molecular FormulaC15H14O
  • Average mass210.271 Da
  • Monoisotopic mass210.104462 Da
  • ChemSpider ID63102

More details:

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

1,1-Diphenyl-2-propanone
1,1-Diphenylaceton [German] [ACD/IUPAC Name]
1,1-Diphenylacetone [ACD/IUPAC Name]
1,1-Diphénylacétone [French] [ACD/IUPAC Name]
212-307-9 [EINECS]
2-Propanone, 1,1-diphenyl- [ACD/Index Name]
781-35-1 [RN]
UC2010020
"1,1-DIPHENYLPROPAN-2-ONE"
"2-PROPANONE, 1,1-DIPHENYL-"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00008759 [DBID]
42685_FLUKA [DBID]
AI3-11041 [DBID]
BRN 1910206 [DBID]
D204404_ALDRICH [DBID]
EU-0066768 [DBID]
NSC 400472 [DBID]
NSC400472 [DBID]
ZINC01504378 [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: 307.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 133.8±7.8 °C
Index of Refraction: 1.563
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.95
ACD/KOC (pH 5.5): 1918.95
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.95
ACD/KOC (pH 7.4): 1918.95
Polar Surface Area: 17 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 199.7±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000865  (Modified Grain method)
    MP  (exp database):  46 deg C
    BP  (exp database):  307 deg C
    Subcooled liquid VP: 0.00134 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):  86
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.895 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.783E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -4.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9651
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2771
   Biowin6 (MITI Non-Linear Model):   0.2265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2347
 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):  0.179 Pa (0.00134 mm Hg)
  Log Koa (Koawin est  ): 7.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  2.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000606 
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.00191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8089 E-12 cm3/molecule-sec
      Half-Life =     0.990 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3286
      Log Koc:  3.517 

 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 = 1.692 (BCF = 49.26)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2630  hours   (109.6 days)
    Half-Life from Model Lake : 2.881E+004  hours   (1201 days)

 Removal In Wastewater Treatment:
    Total removal:               6.76  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.607           23.8         1000       
   Water     17.5            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.51            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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