ChemSpider 2D Image | Decahydro-2-naphthalenyl formate | C11H18O2

Decahydro-2-naphthalenyl formate

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID23655

More details:

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

234-055-9 [EINECS]
2-Naphthalenol, decahydro-, formate [ACD/Index Name]
Decahydro-2-naphthalenyl formate [ACD/IUPAC Name]
Decahydro-2-naphthalinylformiat [German] [ACD/IUPAC Name]
Decahydronaphthalen-2-yl formate
Formiate de décahydro-2-naphtalényle [French] [ACD/IUPAC Name]
0-06-00-00068 [Beilstein]
10519-12-7 [RN]
2-Naphthol, decahydro-, formate
DECAHYDRO-2-NAPHTHOL FORMATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3126926 [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: 254.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 99.5±15.6 °C
Index of Refraction: 1.483
Molar Refractivity: 50.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.33
ACD/KOC (pH 5.5): 1578.95
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.33
ACD/KOC (pH 7.4): 1578.95
Polar Surface Area: 26 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 35.3±5.0 dyne/cm
Molar Volume: 178.3±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0488  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  117.1
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-004  atm-m3/mole
   Group Method:   1.38E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.994E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -1.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8350
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9366  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8137  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6891
   Biowin6 (MITI Non-Linear Model):   0.7266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2862
 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):  6.23 Pa (0.0467 mm Hg)
  Log Koa (Koawin est  ): 4.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-007 
       Octanol/air (Koa) model:  1.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-005 
       Mackay model           :  3.85E-005 
       Octanol/air (Koa) model:  1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8075 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  520.7
      Log Koc:  2.717 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.697E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.170  days   
  Kb Half-Life at pH 7:      21.696  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.699 (BCF = 50.06)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000138 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.105  hours
    Half-Life from Model Lake :      190.7  hours   (7.946 days)

 Removal In Wastewater Treatment:
    Total removal:              12.72  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.48  percent
    Total to Air:                6.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.47            11.8         1000       
   Water     21.1            360          1000       
   Soil      77              720          1000       
   Sediment  0.443           3.24e+003    0          
     Persistence Time: 422 hr

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