ChemSpider 2D Image | RHODINYL ISOVALERATE | C15H28O2

RHODINYL ISOVALERATE

  • Molecular FormulaC15H28O2
  • Average mass240.382 Da
  • Monoisotopic mass240.208923 Da
  • ChemSpider ID17332816

More details:






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

3,7-Dimethyl-7-octen-1-yl 3-methylbutanoate [ACD/IUPAC Name]
3,7-Dimethyl-7-octen-1-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de 3,7-diméthyl-7-octén-1-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, 3,7-dimethyl-7-octen-1-yl ester [ACD/Index Name]
RHODINYL ISOVALERATE
(-)-3,7-Dimethyl-7-octen-1-yl isovalerate
(S)-3,7,-Dimethyl-7-octenyl 3-methylbutanoate
(S)-3,7-dimethyloct-7-enyl isovalerate
231-919-7 [EINECS]
3,7-Dimethyl-7-octenyl ester(-)-Isovaleric acid
More...

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

RY3FD3JOGA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 305.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 90.0±20.4 °C
Index of Refraction: 1.442
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3873.79
ACD/KOC (pH 5.5): 12881.95
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3873.79
ACD/KOC (pH 7.4): 12881.95
Polar Surface Area: 26 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 275.3±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00815  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.186
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62829 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-003  atm-m3/mole
   Group Method:   3.38E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -0.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8073
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8082  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5499
   Biowin6 (MITI Non-Linear Model):   0.6328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3668
 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):  1.12 Pa (0.0084 mm Hg)
  Log Koa (Koawin est  ): 6.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  1.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.67E-005 
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  0.000114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.9413 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.976 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3329
      Log Koc:  3.522 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.536  years  
  Kb Half-Life at pH 7:      15.360  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.950 (BCF = 8915)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.00338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.851  hours
    Half-Life from Model Lake :      150.2  hours   (6.258 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    89.77  percent
    Total to Air:                2.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.229           3.37         1000       
   Water     6.66            360          1000       
   Soil      41.9            720          1000       
   Sediment  51.2            3.24e+003    0          
     Persistence Time: 825 hr




                    

Click to predict properties on the Chemicalize site






Advertisement