ChemSpider 2D Image | Dicyclopropylmethyl 4-nitrobenzoate | C14H15NO4

Dicyclopropylmethyl 4-nitrobenzoate

  • Molecular FormulaC14H15NO4
  • Average mass261.273 Da
  • Monoisotopic mass261.100098 Da
  • ChemSpider ID9532377

More details:

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

4-Nitrobenzoate de dicyclopropylméthyle [French] [ACD/IUPAC Name]
Cyclopropanemethanol, α-cyclopropyl-, 4-nitrobenzoate [ACD/Index Name]
Dicyclopropylmethyl 4-nitrobenzoate [ACD/IUPAC Name]
Dicyclopropylmethyl-4-nitrobenzoat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 404.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 177.2±26.0 °C
Index of Refraction: 1.627
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.22
ACD/KOC (pH 5.5): 1950.64
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.22
ACD/KOC (pH 7.4): 1950.64
Polar Surface Area: 72 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 192.3±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-006  (Modified Grain method)
    Subcooled liquid VP: 8.46E-005 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):  2.395
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-007  atm-m3/mole
   Group Method:   3.62E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -5.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4923
   Biowin2 (Non-Linear Model)     :   0.7046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1770
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1549
 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):  0.0113 Pa (8.46E-005 mm Hg)
  Log Koa (Koawin est  ): 9.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000266 
       Octanol/air (Koa) model:  0.000581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00951 
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.0444 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1088 E-12 cm3/molecule-sec
      Half-Life =     2.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3523
      Log Koc:  3.547 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.233E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.506  days   
  Kb Half-Life at pH 7:      65.055  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.493 (BCF = 311.4)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.614E+004  hours   (1089 days)
    Half-Life from Model Lake : 2.854E+005  hours   (1.189E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.208           50.3         1000       
   Water     11.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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