ChemSpider 2D Image | L6VTJ B- AL6UTJ | C12H18O

L6VTJ B- AL6UTJ

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID91413

More details:






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

1,1'-Bi(cyclohexan)-1'-en-2-on [German] [ACD/IUPAC Name]
1,1'-Bi(cyclohexan)-1'-en-2-one [ACD/IUPAC Name]
1,1'-Bi(cyclohexan)-1'-én-2-one [French] [ACD/IUPAC Name]
1502-22-3 [RN]
2-(1-Cyclohexen-1-yl)cyclohexanone
2-(1-Cyclohexenyl)cyclohexanone
2-(Cyclohex-1-enyl)cyclohexanone
216-120-3 [EINECS]
2-Cyclohexenylcyclohexanone
BICYCLOHEXYL-1'-EN-2-ONE
More...

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

KLP9AR22U2 [DBID]
UNII:KLP9AR22U2 [DBID]
AI3-28148 [DBID]
NSC 518776 [DBID]
NSC518776 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 281.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 116.1±16.5 °C
Index of Refraction: 1.521
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 166.48
ACD/KOC (pH 5.5): 1354.12
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 166.48
ACD/KOC (pH 7.4): 1354.12
Polar Surface Area: 17 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 174.3±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) =  3.73
    Log Kow (Exper. database match) =  3.17
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0204  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -78 deg C
    BP  (exp database):  265 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  110.2
       log Kow used: 3.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  300 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  449.34 mg/L
    Wat Sol (Exper. database match) =  300.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.342E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (exp database)
  Log Kaw used:  -2.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6695
   Biowin2 (Non-Linear Model)     :   0.5060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4760
   Biowin6 (MITI Non-Linear Model):   0.5009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5500
 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):  2.75 Pa (0.0206 mm Hg)
  Log Koa (Koawin est  ): 5.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  6.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.94E-005 
       Mackay model           :  8.74E-005 
       Octanol/air (Koa) model:  5.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0488 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  584.2
      Log Koc:  2.767 

 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 = 1.741 (BCF = 55.07)
       log Kow used: 3.17 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000128 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.47  hours
    Half-Life from Model Lake :      193.4  hours   (8.06 days)

 Removal In Wastewater Treatment:
    Total removal:              12.88  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.05  percent
    Total to Air:                5.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0732          0.507        1000       
   Water     21.3            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.492           3.24e+003    0          
     Persistence Time: 419 hr




                    

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