ChemSpider 2D Image | 1-HYDROPEROXYCYCLO-3-HEXENE | C6H10O2

1-HYDROPEROXYCYCLO-3-HEXENE

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID96493

More details:

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

1-HYDROPEROXYCYCLO-3-HEXENE
3-Cyclohexen-1-yl hydroperoxide [ACD/IUPAC Name]
3-Cyclohexen-1-ylhydroperoxid [German] [ACD/IUPAC Name]
3-cyclohexenylhydroperoxide
4096-33-7 [RN]
Hydroperoxide, 3-cyclohexen-1-yl [ACD/Index Name]
Hydroperoxide, 3-cyclohexen-1-yl (9CI)
Hydroperoxyde de 3-cyclohexén-1-yle [French] [ACD/IUPAC Name]
1-Hydroperoxycyclohex-3-ene
1-HYDROXYPEROXY-1-CYCLOHEXENE-3
More...

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

3F4V7479IQ [DBID]
UNII:3F4V7479IQ [DBID]
BRN 4956289 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 201.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.9±6.0 kJ/mol
Flash Point: 75.7±21.8 °C
Index of Refraction: 1.491
Molar Refractivity: 30.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.90
ACD/KOC (pH 5.5): 229.03
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.90
ACD/KOC (pH 7.4): 229.03
Polar Surface Area: 29 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 37.0±5.0 dyne/cm
Molar Volume: 106.9±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.976  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4263
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1138.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.439E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -3.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6932
   Biowin2 (Non-Linear Model)     :   0.8002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9469  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4566
   Biowin6 (MITI Non-Linear Model):   0.4669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3684
 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):  118 Pa (0.887 mm Hg)
  Log Koa (Koawin est  ): 4.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-008 
       Octanol/air (Koa) model:  2.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.16E-007 
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  1.88E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0457 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.914 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 0.556 (BCF = 3.596)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.48  hours   (2.437 days)
    Half-Life from Model Lake :      727.5  hours   (30.31 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.147           1.01         1000       
   Water     37              360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0949          3.24e+003    0          
     Persistence Time: 369 hr

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