ChemSpider 2D Image | 4-(7,7-Dimethylbicyclo[4.1.0]hept-3-en-3-yl)-2-butanone | C13H20O

4-(7,7-Dimethylbicyclo[4.1.0]hept-3-en-3-yl)-2-butanone

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID487692

More details:






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

2-Butanone, 4-(7,7-dimethylbicyclo[4.1.0]hept-3-en-3-yl)- [ACD/Index Name]
4-(7,7-Dimethylbicyclo[4.1.0]hept-3-en-3-yl)-2-butanon [German] [ACD/IUPAC Name]
4-(7,7-Dimethylbicyclo[4.1.0]hept-3-en-3-yl)-2-butanone [ACD/IUPAC Name]
4-(7,7-Diméthylbicyclo[4.1.0]hept-3-én-3-yl)-2-butanone [French] [ACD/IUPAC Name]
(+)-3-Carene, 10-(acetylmethyl)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 265.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 94.7±8.4 °C
Index of Refraction: 1.483
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 455.61
ACD/KOC (pH 5.5): 2783.71
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 455.61
ACD/KOC (pH 7.4): 2783.71
Polar Surface Area: 17 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 202.6±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0213  (Modified Grain method)
    Subcooled liquid VP: 0.0355 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):  17.17
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-004  atm-m3/mole
   Group Method:   9.52E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.139E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -2.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4789
   Biowin2 (Non-Linear Model)     :   0.1303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4960
   Biowin6 (MITI Non-Linear Model):   0.3467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3114
 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):  4.73 Pa (0.0355 mm Hg)
  Log Koa (Koawin est  ): 6.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E-007 
       Octanol/air (Koa) model:  3.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.29E-005 
       Mackay model           :  5.07E-005 
       Octanol/air (Koa) model:  3.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2828 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 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): 3.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  691.6
      Log Koc:  2.840 

 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 = 2.406 (BCF = 254.9)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       86.7  hours   (3.612 days)
    Half-Life from Model Lake :       1062  hours   (44.25 days)

 Removal In Wastewater Treatment:
    Total removal:              31.75  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.06  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.024           0.518        1000       
   Water     16.4            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  4.16            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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