ChemSpider 2D Image | SD8600000 | C17H34O4

SD8600000

  • Molecular FormulaC17H34O4
  • Average mass302.449 Da
  • Monoisotopic mass302.245697 Da
  • ChemSpider ID83991

More details:

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

1,1,5-Trimethyl-3,3-bis[(2-methyl-2-propanyl)peroxy]cyclohexan [German] [ACD/IUPAC Name]
1,1,5-Trimethyl-3,3-bis[(2-methyl-2-propanyl)peroxy]cyclohexane [ACD/IUPAC Name]
1,1,5-Triméthyl-3,3-bis[(2-méthyl-2-propanyl)peroxy]cyclohexane [French] [ACD/IUPAC Name]
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
229-782-3 [EINECS]
6731-36-8 [RN]
MFCD00084801
SD8600000
[6731-36-8] [RN]
1,1-Bis(t-butylperoxy)-3,3,5-trimethylcyclohexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

479896_ALDRICH [DBID]
BRN 5932965 [DBID]
CCRIS 6844 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 312.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 108.7±19.4 °C
Index of Refraction: 1.453
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 25149.12
ACD/KOC (pH 5.5): 49144.98
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 25149.12
ACD/KOC (pH 7.4): 49144.98
Polar Surface Area: 37 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 30.7±5.0 dyne/cm
Molar Volume: 316.8±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) =  7.56
    Log Kow (Exper. database match) =  6.53
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  187  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -30 deg C
    BP  (exp database):  63 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03149
       log Kow used: 6.53 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.363E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (exp database)
  Log Kaw used:  -1.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1322
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6823  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1581
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5376
 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):  2.45E+004 Pa (184 mm Hg)
  Log Koa (Koawin est  ): 7.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-010 
       Octanol/air (Koa) model:  1.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-009 
       Mackay model           :  9.78E-009 
       Octanol/air (Koa) model:  0.00108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6797 E-12 cm3/molecule-sec
      Half-Life =     1.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.366E+005
      Log Koc:  5.527 

 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 = 4.328 (BCF = 2.129e+004)
       log Kow used: 6.53 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00151 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.449  hours
    Half-Life from Model Lake :      172.5  hours   (7.189 days)

 Removal In Wastewater Treatment:
    Total removal:              93.53  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            29.6         1000       
   Water     0.953           4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  52.7            3.89e+004    0          
     Persistence Time: 8.97e+003 hr

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