ChemSpider 2D Image | N-[2-(3,4-Dimethylphenyl)-2H-benzotriazol-5-yl]-5-(3-nitrophenyl)-2-furamide | C25H19N5O4

N-[2-(3,4-Dimethylphenyl)-2H-benzotriazol-5-yl]-5-(3-nitrophenyl)-2-furamide

  • Molecular FormulaC25H19N5O4
  • Average mass453.449 Da
  • Monoisotopic mass453.143707 Da
  • ChemSpider ID947819

More details:

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

2-Furancarboxamide, N-[2-(3,4-dimethylphenyl)-2H-1,2,3-benzotriazol-5-yl]-5-(3-nitrophenyl)- [ACD/Index Name]
N-(2-(3,4-dimethylphenyl)-2H-benzo[d][1,2,3]triazol-5-yl)-5-(3-nitrophenyl)furan-2-carboxamide
N-[2-(3,4-Dimethylphenyl)-2H-benzotriazol-5-yl]-5-(3-nitrophenyl)-2-furamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethylphenyl)-2H-benzotriazol-5-yl]-5-(3-nitrophenyl)-2-furamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthylphényl)-2H-benzotriazol-5-yl]-5-(3-nitrophényl)-2-furamide [French] [ACD/IUPAC Name]
5-(3-Nitro-phenyl)-furan-2-carboxylic acid [2-(3,4-dimethyl-phenyl)-2H-benzotriazol-5-yl]-amide
N-[2-(3,4-dimethylphenyl)(2-hydrobenzotriazol-5-yl)][5-(3-nitrophenyl)(2-furyl)]carboxamide
N-[2-(3,4-dimethylphenyl)-2H-benzotriazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide

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

A2193/0092250 [DBID]
BAS 01035759 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.702
Molar Refractivity: 125.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3122.89
ACD/KOC (pH 5.5): 10529.92
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 272.26
ACD/KOC (pH 7.4): 918.01
Polar Surface Area: 119 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 324.3±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-016  (Modified Grain method)
    Subcooled liquid VP: 1.76E-013 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):  0.01315
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.808E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -17.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5461
   Biowin2 (Non-Linear Model)     :   0.1097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8236  (months      )
   Biowin4 (Primary Survey Model) :   3.1535  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5163
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8346
 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):  2.35E-011 Pa (1.76E-013 mm Hg)
  Log Koa (Koawin est  ): 23.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+005 
       Octanol/air (Koa) model:  3.72E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0320 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.125E+007
      Log Koc:  7.495 

 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 = 3.486 (BCF = 3061)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.802E+016  hours   (1.167E+015 days)
    Half-Life from Model Lake : 3.056E+017  hours   (1.274E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       1.71e-006       3.95         1000       
   Water     4.3             1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  32.8            1.3e+004     0          
     Persistence Time: 4.18e+003 hr

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