ChemSpider 2D Image | (1R,2Z,4R,8S)-8-Hydroperoxy-4-isopropyl-1-methyl-7-methylene-2-cyclodecen-1-ol | C15H26O3

(1R,2Z,4R,8S)-8-Hydroperoxy-4-isopropyl-1-methyl-7-methylene-2-cyclodecen-1-ol

  • Molecular FormulaC15H26O3
  • Average mass254.365 Da
  • Monoisotopic mass254.188202 Da
  • ChemSpider ID4943582

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2Z,4R,8S)-8-Hydroperoxy-4-isopropyl-1-methyl-7-methylen-2-cyclodecen-1-ol [German] [ACD/IUPAC Name]
(1R,2Z,4R,8S)-8-Hydroperoxy-4-isopropyl-1-methyl-7-methylene-2-cyclodecen-1-ol [ACD/IUPAC Name]
(1R,2Z,4R,8S)-8-Hydroperoxy-4-isopropyl-1-méthyl-7-méthylène-2-cyclodécén-1-ol [French] [ACD/IUPAC Name]
2-Cyclodecen-1-ol, 8-hydroperoxy-1-methyl-7-methylene-4-(1-methylethyl)-, (1R,2Z,4R,8S)- [ACD/Index Name]
107870-28-0 [RN]
2-Cyclodecen-1-ol, 8-hydroperoxy-1-methyl-7-methylene-4-(1-methylethyl)-, (1R-(1R*,2E,4R*,8S*))-
2-Cyclodecen-1-ol,8-hydroperoxy-1-methyl-7-methylene-4-(1-methylethyl)-, [1R-(1R*,2E,4R*,8S*)]-(9CI)
nephtheoxydiol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 378.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.5±6.0 kJ/mol
Flash Point: 182.9±27.9 °C
Index of Refraction: 1.503
Molar Refractivity: 73.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 639.40
ACD/KOC (pH 5.5): 3547.91
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 639.38
ACD/KOC (pH 7.4): 3547.79
Polar Surface Area: 50 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 249.2±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-007  (Modified Grain method)
    Subcooled liquid VP: 6.38E-006 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):  17.06
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.107 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -6.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4425
   Biowin2 (Non-Linear Model)     :   0.0889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1021
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5980
 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):  0.000851 Pa (6.38E-006 mm Hg)
  Log Koa (Koawin est  ): 10.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00353 
       Octanol/air (Koa) model:  0.0238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.655 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8392 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 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): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3517
      Log Koc:  3.546 

 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 = 2.571 (BCF = 372.2)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.08E+005  hours   (8665 days)
    Half-Life from Model Lake : 2.269E+006  hours   (9.454E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0237          1.7          1000       
   Water     12.5            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  5.28            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

Click to predict properties on the Chemicalize site


Advertisement