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ChemSpider 2D Image | N-(3,4-Dichlorophenyl)-4-(1H-tetrazol-1-yl)benzamide | C14H9Cl2N5O

N-(3,4-Dichlorophenyl)-4-(1H-tetrazol-1-yl)benzamide

  • Molecular FormulaC14H9Cl2N5O
  • Average mass334.160 Da
  • Monoisotopic mass333.018402 Da
  • ChemSpider ID5784708

More details:

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

Benzamide, N-(3,4-dichlorophenyl)-4-(1H-tetrazol-1-yl)- [ACD/Index Name]
N-(3,4-Dichlorophenyl)-4-(1H-tetrazol-1-yl)benzamide [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)-4-(1H-tétrazol-1-yl)benzamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorphenyl)-4-(1H-tetrazol-1-yl)benzamid [German] [ACD/IUPAC Name]
N-(3,4-dichlorophenyl)-4-(tetrazol-1-yl)benzamide
N-(3,4-Dichloro-phenyl)-4-tetrazol-1-yl-benzamide

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

ZINC05034612 [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: 1.715
Molar Refractivity: 85.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.24
ACD/KOC (pH 5.5): 810.29
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.21
ACD/KOC (pH 7.4): 809.95
Polar Surface Area: 73 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 60.1±7.0 dyne/cm
Molar Volume: 218.0±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-008 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):  106.4
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.215E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -13.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4338
   Biowin2 (Non-Linear Model)     :   0.0441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9933  (months      )
   Biowin4 (Primary Survey Model) :   3.2404  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0773
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2998
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 16.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  3.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7381 E-12 cm3/molecule-sec
      Half-Life =     1.864 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.991E+004
      Log Koc:  4.299 

 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 = 0.977 (BCF = 9.487)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.864E+012  hours   (1.61E+011 days)
    Half-Life from Model Lake : 4.215E+013  hours   (1.756E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       1.95e-007       44.7         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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