ChemSpider 2D Image | (1S,4S)-4-Isopropenyl-1-methyl-2-cyclohexen-1-yl hydroperoxide | C10H16O2

(1S,4S)-4-Isopropenyl-1-methyl-2-cyclohexen-1-yl hydroperoxide

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID8505165

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,4S)-4-Isopropenyl-1-methyl-2-cyclohexen-1-yl hydroperoxide [ACD/IUPAC Name]
(1S,4S)-4-Isopropenyl-1-methyl-2-cyclohexen-1-ylhydroperoxid [German] [ACD/IUPAC Name]
Hydroperoxide, (1S,4S)-1-methyl-4-(1-methylethenyl)-2-cyclohexen-1-yl [ACD/Index Name]
Hydroperoxyde de (1S,4S)-4-isopropényl-1-méthyl-2-cyclohexén-1-yle [French] [ACD/IUPAC Name]
(-)-(1S,4S)-p-Mentha-2,8-dien-1-hydroperoxide
(1S,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-yl hydroperoxide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 247.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.3±6.0 kJ/mol
Flash Point: 103.4±27.3 °C
Index of Refraction: 1.493
Molar Refractivity: 49.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.91
ACD/KOC (pH 5.5): 1345.00
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.91
ACD/KOC (pH 7.4): 1344.98
Polar Surface Area: 29 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 33.5±5.0 dyne/cm
Molar Volume: 168.6±5.0 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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0445  (Modified Grain method)
    Subcooled liquid VP: 0.0568 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):  77.65
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.072 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -2.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4835
   Biowin2 (Non-Linear Model)     :   0.2491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3567
   Biowin6 (MITI Non-Linear Model):   0.1922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1520
 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):  7.57 Pa (0.0568 mm Hg)
  Log Koa (Koawin est  ): 6.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E-007 
       Octanol/air (Koa) model:  5.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-005 
       Mackay model           :  3.17E-005 
       Octanol/air (Koa) model:  4.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3156 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 2.3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3858
      Log Koc:  3.586 

 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 = 1.921 (BCF = 83.38)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.81  hours   (1.117 days)
    Half-Life from Model Lake :      401.2  hours   (16.72 days)

 Removal In Wastewater Treatment:
    Total removal:              12.31  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.70  percent
    Total to Air:                1.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0988          1.85         1000       
   Water     16.6            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.949           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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