ChemSpider 2D Image | (~15~N)Nitrobenzene | C6H515NO2

(15N)Nitrobenzene

  • Molecular FormulaC6H515NO2
  • Average mass124.103 Da
  • Monoisotopic mass124.029060 Da
  • ChemSpider ID18613043
  • Non-standard isotope - Non-standard isotope


More details:






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

(15N)Nitrobenzene [ACD/IUPAC Name]
(15N)Nitrobenzène [French] [ACD/IUPAC Name]
(15N)Nitrobenzol [German] [ACD/IUPAC Name]
Benzene, nitro-15N- [ACD/Index Name]
Nitrobenzene-15N

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

456616_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.561
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 101.3±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) =  1.81
    Log Kow (Exper. database match) =  1.85
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.21  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  5.7 deg C
    BP  (exp database):  210.8 deg C
    VP  (exp database):  2.45E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1047
       log Kow used: 1.85 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2090 mg/L (25 deg C)
        Exper. Ref:  BANERJEE,S ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  848.67 mg/L
    Wat Sol (Exper. database match) =  2090.00
       Exper. Ref:  BANERJEE,S ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-005  atm-m3/mole
   Group Method:   4.45E-005  atm-m3/mole
   Exper Database: 2.40E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.249E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (exp database)
  Log Kaw used:  -3.008  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5120
   Biowin2 (Non-Linear Model)     :   0.6344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7795  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1994
   Biowin6 (MITI Non-Linear Model):   0.0557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3631
 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):  32.7 Pa (0.245 mm Hg)
  Log Koa (Koawin est  ): 4.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-008 
       Octanol/air (Koa) model:  1.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-006 
       Mackay model           :  7.35E-006 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2437 E-12 cm3/molecule-sec
      Half-Life =    43.892 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.8
      Log Koc:  2.281 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.725 (BCF = 5.303)
       log Kow used: 1.85 (expkow database)

 Volatilization from Water:
    Henry LC:  2.4E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       28.2  hours   (1.175 days)
    Half-Life from Model Lake :      400.7  hours   (16.69 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                1.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.76            1.83e+003    1000       
   Water     31.5            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0958          3.24e+003    0          
     Persistence Time: 416 hr




                    

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