ChemSpider 2D Image | 3,7-Dimethyl-6-octanolide | C10H18O2

3,7-Dimethyl-6-octanolide

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID56140

More details:

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

207-882-8 [EINECS]
2-Oxepanone, 4-methyl-7-(1-methylethyl)- [ACD/Index Name]
3,7-Dimethyl-6-octanolide
499-54-7 [RN]
6-hydroxy-3,7-dimethyloctanoic acid lactone
7-Isopropyl-4-methyl-2-oxepanon [German] [ACD/IUPAC Name]
7-Isopropyl-4-methyl-2-oxepanone [ACD/IUPAC Name]
7-Isopropyl-4-méthyl-2-oxépanone [French] [ACD/IUPAC Name]
7-isopropyl-4-methyloxepan-2-one
(4R,7S)-4-methyl-7-(1-methylethyl)-2-oxepanone
More...

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

30YQY8O31P [DBID]
UNII:30YQY8O31P [DBID]
FEMA No. 3355 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 248.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 96.6±15.9 °C
Index of Refraction: 1.435
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.15
ACD/KOC (pH 5.5): 471.70
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.15
ACD/KOC (pH 7.4): 471.70
Polar Surface Area: 26 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 183.8±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00908  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  525.8
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  326.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-004  atm-m3/mole
   Group Method:   3.46E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.868E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -1.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8407
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9631  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5840
   Biowin6 (MITI Non-Linear Model):   0.6144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3222
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.24 Pa (0.0093 mm Hg)
  Log Koa (Koawin est  ): 4.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-006 
       Octanol/air (Koa) model:  2.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.74E-005 
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  2.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7013 E-12 cm3/molecule-sec
      Half-Life =     0.781 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.1
      Log Koc:  2.288 

 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 = 1.164 (BCF = 14.57)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000346 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.539  hours
    Half-Life from Model Lake :        148  hours   (6.167 days)

 Removal In Wastewater Treatment:
    Total removal:              16.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:               13.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.85            18.7         1000       
   Water     26.2            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.161           3.24e+003    0          
     Persistence Time: 308 hr

Click to predict properties on the Chemicalize site


Advertisement