ChemSpider 2D Image | 4-Cyanobenzyl 4-(1H-benzotriazol-1-yl)-3-nitrobenzoate | C21H13N5O4

4-Cyanobenzyl 4-(1H-benzotriazol-1-yl)-3-nitrobenzoate

  • Molecular FormulaC21H13N5O4
  • Average mass399.359 Da
  • Monoisotopic mass399.096741 Da
  • ChemSpider ID4037271

More details:

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

4-(1H-Benzotriazol-1-yl)-3-nitrobenzoate de 4-cyanobenzyle [French] [ACD/IUPAC Name]
4-Cyanbenzyl-4-(1H-benzotriazol-1-yl)-3-nitrobenzoat [German] [ACD/IUPAC Name]
4-Cyanobenzyl 4-(1H-benzotriazol-1-yl)-3-nitrobenzoate [ACD/IUPAC Name]
Benzoic acid, 4-(1H-1,2,3-benzotriazol-1-yl)-3-nitro-, (4-cyanophenyl)methyl ester [ACD/Index Name]

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

ZINC06938119 [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: 657.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 351.1±34.3 °C
Index of Refraction: 1.699
Molar Refractivity: 109.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 469.21
ACD/KOC (pH 5.5): 2842.93
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 469.21
ACD/KOC (pH 7.4): 2842.94
Polar Surface Area: 127 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 282.5±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.69E-010 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):  1.121
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.616E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7336
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2049  (months      )
   Biowin4 (Primary Survey Model) :   3.3269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2135
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2632
 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):  2.25E-008 Pa (1.69E-010 mm Hg)
  Log Koa (Koawin est  ): 18.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  133 
       Octanol/air (Koa) model:  1.03E+006 
   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 =   3.4868 E-12 cm3/molecule-sec
      Half-Life =     3.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.056E+005
      Log Koc:  5.704 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.314E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.859  days   
  Kb Half-Life at pH 7:      18.594  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.811 (BCF = 64.76)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+014  hours   (4.599E+012 days)
    Half-Life from Model Lake : 1.204E+015  hours   (5.017E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       4.7e-007        73.6         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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