ChemSpider 2D Image | 2-Naphthylmethyl cyclopropanecarboxylate | C15H14O2

2-Naphthylmethyl cyclopropanecarboxylate

  • Molecular FormulaC15H14O2
  • Average mass226.270 Da
  • Monoisotopic mass226.099380 Da
  • ChemSpider ID152621

More details:

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

2-Naphthylmethyl cyclopropanecarboxylate [ACD/IUPAC Name]
2-Naphthylmethyl-cyclopropancarboxylat [German] [ACD/IUPAC Name]
Cyclopropanecarboxylate de 2-naphtylméthyle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2-naphthalenylmethyl ester [ACD/Index Name]
72395-08-5 [RN]
CYCLOPROPANECARBOXYLIC ACID,2-NAPHTHALENYLMETHYL ESTER
Ro 12-0470

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

Density: 1.2±0.1 g/cm3
Boiling Point: 359.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 164.8±6.8 °C
Index of Refraction: 1.643
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 439.08
ACD/KOC (pH 5.5): 2711.05
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 439.08
ACD/KOC (pH 7.4): 2711.05
Polar Surface Area: 26 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 185.7±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000188 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):  11.01
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-006  atm-m3/mole
   Group Method:   3.70E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.978E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -4.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8393  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7502  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4364
   Biowin6 (MITI Non-Linear Model):   0.3774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1320
 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):  0.0251 Pa (0.000188 mm Hg)
  Log Koa (Koawin est  ): 8.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  6.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0043 
       Mackay model           :  0.00948 
       Octanol/air (Koa) model:  0.00501 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.2419 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5520
      Log Koc:  3.742 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.021E-002  L/mol-sec
  Kb Half-Life at pH 8:     199.518  days   
  Kb Half-Life at pH 7:       5.463  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.771 (BCF = 5.902)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.38E+004  hours   (991.9 days)
    Half-Life from Model Lake : 2.598E+005  hours   (1.083E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.255           4.65         1000       
   Water     20.3            360          1000       
   Soil      76.5            720          1000       
   Sediment  2.88            3.24e+003    0          
     Persistence Time: 574 hr

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