ChemSpider 2D Image | (1S,6R)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene-2,5-dione | C10H12O2

(1S,6R)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene-2,5-dione

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID8233414

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,6R)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-en-2,5-dion [German] [ACD/IUPAC Name]
(1S,6R)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene-2,5-dione [ACD/IUPAC Name]
(1S,6R)-3,7,7-Triméthylbicyclo[4.1.0]hept-3-ène-2,5-dione [French] [ACD/IUPAC Name]
Bicyclo[4.1.0]hept-3-ene-2,5-dione, 3,7,7-trimethyl-, (1S,6R)- [ACD/Index Name]
67670-72-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 254.3±20.0 °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: 93.6±18.8 °C
Index of Refraction: 1.510
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.21
ACD/KOC (pH 5.5): 143.09
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.21
ACD/KOC (pH 7.4): 143.09
Polar Surface Area: 34 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 147.9±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00866  (Modified Grain method)
    Subcooled liquid VP: 0.02 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):  1029
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-009  atm-m3/mole
   Group Method:   7.92E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.818E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -6.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4991
   Biowin2 (Non-Linear Model)     :   0.1243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5590
   Biowin6 (MITI Non-Linear Model):   0.4204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5153
 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):  2.67 Pa (0.02 mm Hg)
  Log Koa (Koawin est  ): 8.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  9.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  0.00777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1387 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.804 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.74
      Log Koc:  1.031 

 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 = 0.926 (BCF = 8.438)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.473E+005  hours   (3.947E+004 days)
    Half-Life from Model Lake : 1.033E+007  hours   (4.306E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.00702         3.14         1000       
   Water     21.4            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  0.0949          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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