ChemSpider 2D Image | Cuminone | C11H14O

Cuminone

  • Molecular FormulaC11H14O
  • Average mass162.228 Da
  • Monoisotopic mass162.104462 Da
  • ChemSpider ID21105931

More details:






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

1-(4-(1-Methylethyl)phenyl)ethan-1-one
1-(4-(1-Methylethyl)phenyl)ethanone
1-(4-Isopropylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Isopropylphenyl)ethanone [ACD/IUPAC Name]
1-(4-Isopropylphényl)éthanone [French] [ACD/IUPAC Name]
1-[4-(1-methylethyl)phenyl]Ethanone
1-[4-(Propan-2-yl)phenyl]ethanon
1-[4-(propan-2-yl)phenyl]ethanone
211-433-1 [EINECS]
4`-Isopropylacetophenone
More...

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

AI3-15527 [DBID]
FEMA 2927 [DBID]
FEMA No. 2927 [DBID]
NSC 9165 [DBID]
NSC9165 [DBID]
ST5407156 [DBID]
ST-7203 [DBID]
TL8004582 [DBID]
ZINC01648505 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 254.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 101.5±13.7 °C
Index of Refraction: 1.502
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.65
ACD/KOC (pH 5.5): 997.68
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.65
ACD/KOC (pH 7.4): 997.68
Polar Surface Area: 17 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 171.0±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) =  3.13
    Log Kow (Exper. database match) =  2.98
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.022  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  254 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  190.6
       log Kow used: 2.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-005  atm-m3/mole
   Group Method:   2.50E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.464E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (exp database)
  Log Kaw used:  -3.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7318
   Biowin2 (Non-Linear Model)     :   0.6962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3716
   Biowin6 (MITI Non-Linear Model):   0.3721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2576
 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):  2.89 Pa (0.0217 mm Hg)
  Log Koa (Koawin est  ): 6.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-006 
       Octanol/air (Koa) model:  3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.75E-005 
       Mackay model           :  8.29E-005 
       Octanol/air (Koa) model:  2.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5935 E-12 cm3/molecule-sec
      Half-Life =     1.622 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.2
      Log Koc:  2.358 

 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 = 0.755 (BCF = 5.683)
       log Kow used: 2.98 (expkow database)

 Volatilization from Water:
    Henry LC:  2.5E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      31.13  hours   (1.297 days)
    Half-Life from Model Lake :      446.4  hours   (18.6 days)

 Removal In Wastewater Treatment:
    Total removal:               6.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.36  percent
    Total to Air:                1.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.39            38.9         1000       
   Water     18.3            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.398           8.1e+003     0          
     Persistence Time: 982 hr




                    

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