ChemSpider 2D Image | Decahydro-2-naphthalenyl 2-methylpropanoate | C14H24O2

Decahydro-2-naphthalenyl 2-methylpropanoate

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID96227

More details:






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

267-506-3 [EINECS]
2-Méthylpropanoate de décahydro-2-naphtalényle [French] [ACD/IUPAC Name]
Decahydro-2-naphthalenyl 2-methylpropanoate [ACD/IUPAC Name]
Decahydro-2-naphthalinyl-2-methylpropanoat [German] [ACD/IUPAC Name]
Decahydronaphthalen-2-yl 2-methylpropanoate
Propanoic acid, 2-methyl-, decahydro-2-naphthalenyl ester [ACD/Index Name]
67874-78-6 [RN]
6848-16-4 [RN]
decahydro-2-naphthyl isobutyrate
Decahydro-2-naphthylisobutyrate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 272.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 120.7±6.0 °C
Index of Refraction: 1.478
Molar Refractivity: 64.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2668.06
ACD/KOC (pH 5.5): 9864.31
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2668.06
ACD/KOC (pH 7.4): 9864.31
Polar Surface Area: 26 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 33.7±5.0 dyne/cm
Molar Volume: 227.9±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00512  (Modified Grain method)
    Subcooled liquid VP: 0.00616 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):  4.065
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-004  atm-m3/mole
   Group Method:   2.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.718E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -1.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8149
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8436  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5140
   Biowin6 (MITI Non-Linear Model):   0.4260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0388
 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):  0.821 Pa (0.00616 mm Hg)
  Log Koa (Koawin est  ): 6.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-006 
       Octanol/air (Koa) model:  2.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000132 
       Mackay model           :  0.000292 
       Octanol/air (Koa) model:  2.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7435 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2455
      Log Koc:  3.390 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.090E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.015  years  
  Kb Half-Life at pH 7:      20.146  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.821 (BCF = 661.6)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.108  hours
    Half-Life from Model Lake :      181.3  hours   (7.555 days)

 Removal In Wastewater Treatment:
    Total removal:              62.13  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    57.59  percent
    Total to Air:                4.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.29            11.3         1000       
   Water     16.9            360          1000       
   Soil      74.2            720          1000       
   Sediment  7.56            3.24e+003    0          
     Persistence Time: 465 hr




                    

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