ChemSpider 2D Image | N-(2-Nitrophenyl)-4-(1H-tetrazol-1-yl)benzamide | C14H10N6O3

N-(2-Nitrophenyl)-4-(1H-tetrazol-1-yl)benzamide

  • Molecular FormulaC14H10N6O3
  • Average mass310.268 Da
  • Monoisotopic mass310.081451 Da
  • ChemSpider ID2383416

More details:

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

Benzamide, N-(2-nitrophenyl)-4-(1H-tetrazol-1-yl)- [ACD/Index Name]
N-(2-Nitrophenyl)-4-(1H-tetrazol-1-yl)benzamid [German] [ACD/IUPAC Name]
N-(2-Nitrophenyl)-4-(1H-tetrazol-1-yl)benzamide [ACD/IUPAC Name]
N-(2-Nitrophényl)-4-(1H-tétrazol-1-yl)benzamide [French] [ACD/IUPAC Name]
N-(2-Nitro-phenyl)-4-tetrazol-1-yl-benzamide

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

BAS 01316977 [DBID]
ZINC04904718 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 82.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.38
ACD/KOC (pH 5.5): 185.82
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.38
ACD/KOC (pH 7.4): 185.77
Polar Surface Area: 119 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 71.2±7.0 dyne/cm
Molar Volume: 204.7±7.0 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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-011  (Modified Grain method)
    Subcooled liquid VP: 4.12E-009 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):  800.3
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  897.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -14.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5049
   Biowin2 (Non-Linear Model)     :   0.2289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1979
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8047
 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):  5.49E-007 Pa (4.12E-009 mm Hg)
  Log Koa (Koawin est  ): 15.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46 
       Octanol/air (Koa) model:  1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7397 E-12 cm3/molecule-sec
      Half-Life =     2.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8754
      Log Koc:  3.942 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.371E+013  hours   (9.878E+011 days)
    Half-Life from Model Lake : 2.586E+014  hours   (1.078E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.86e-007       54.2         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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