ChemSpider 2D Image | 2-Naphthyl 2-nitrobenzoate | C17H11NO4

2-Naphthyl 2-nitrobenzoate

  • Molecular FormulaC17H11NO4
  • Average mass293.273 Da
  • Monoisotopic mass293.068817 Da
  • ChemSpider ID588402

More details:

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

2-Naphthalenol, 2-nitrobenzoate [ACD/Index Name]
2-Naphthyl 2-nitrobenzoate [ACD/IUPAC Name]
2-Naphthyl-2-nitrobenzoat [German] [ACD/IUPAC Name]
2-Nitrobenzoate de 2-naphtyle [French] [ACD/IUPAC Name]
naphthalen-2-yl 2-nitrobenzoate
2-Nitro-benzoic acid naphthalen-2-yl ester
41536-98-5 [RN]
AC1LDUU8
AGN-PC-0JUS6Z
ARONIS001431
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11903692 [DBID]
ZINC00038480 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 497.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 222.9±26.0 °C
    Index of Refraction: 1.676
    Molar Refractivity: 82.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1261.69
    ACD/KOC (pH 5.5): 5771.14
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1261.69
    ACD/KOC (pH 7.4): 5771.14
    Polar Surface Area: 72 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 218.8±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-006 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):  1.946
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.683E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -6.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4771
   Biowin2 (Non-Linear Model)     :   0.6023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0862
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2559
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 10.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.0133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4322 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.21E+004
      Log Koc:  4.344 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.410 (BCF = 256.9)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+005  hours   (8457 days)
    Half-Life from Model Lake : 2.214E+006  hours   (9.227E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.0557          11.4         1000       
   Water     11.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  3.02            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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