ChemSpider 2D Image | 1,3,3-Triphenyl-1-butanone | C22H20O

1,3,3-Triphenyl-1-butanone

  • Molecular FormulaC22H20O
  • Average mass300.394 Da
  • Monoisotopic mass300.151428 Da
  • ChemSpider ID197241

More details:

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

1,3,3-Triphenyl-1-butanon [German] [ACD/IUPAC Name]
1,3,3-Triphenyl-1-butanone [ACD/IUPAC Name]
1,3,3-Triphényl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1,3,3-triphenyl- [ACD/Index Name]
1,3,3-triphenylbutan-1-one
85273-29-6 [RN]
ETHYL 2-ACETYL-6-METHOXY-1-METHYL-1,2-DIHYDROQUINOLINE-4-CARBOXYLATE

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

NSC17542 [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: 463.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 202.5±20.6 °C
Index of Refraction: 1.590
Molar Refractivity: 94.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6699.21
ACD/KOC (pH 5.5): 19065.98
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6699.21
ACD/KOC (pH 7.4): 19065.98
Polar Surface Area: 17 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 278.6±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-007  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  0.2736
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.207E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8117
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1769
   Biowin6 (MITI Non-Linear Model):   0.0652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7205
 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):  0.000556 Pa (4.17E-006 mm Hg)
  Log Koa (Koawin est  ): 10.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0054 
       Octanol/air (Koa) model:  0.0146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.163 
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  0.539 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3979 E-12 cm3/molecule-sec
      Half-Life =     0.938 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.141E+005
      Log Koc:  5.331 

 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 = 2.652 (BCF = 449)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8982  hours   (374.2 days)
    Half-Life from Model Lake : 9.813E+004  hours   (4089 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.238           22.5         1000       
   Water     6.84            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  38.9            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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