ChemSpider 2D Image | fentrazamide | C16H20ClN5O2

fentrazamide

  • Molecular FormulaC16H20ClN5O2
  • Average mass349.815 Da
  • Monoisotopic mass349.130554 Da
  • ChemSpider ID2338981

More details:

Featured data source
The Merck Index Online

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

11322103 [Beilstein]
158237-07-1 [RN]
1H-Tetrazole-1-carboxamide, 4-(2-chlorophenyl)-N-cyclohexyl-N-ethyl-4,5-dihydro-5-oxo- [ACD/Index Name]
4-(2-Chlorophenyl)-N-cyclohexyl-N-ethyl-4,5-dihydro-5-oxo-1H-tetrazole-1-carboxamide
4-(2-Chlorophenyl)-N-cyclohexyl-N-ethyl-5-oxo-4,5-dihydro-1H-tetrazole-1-carboxamide [ACD/IUPAC Name]
4-(2-Chlorophényl)-N-cyclohexyl-N-éthyl-5-oxo-4,5-dihydro-1H-tétrazole-1-carboxamide [French] [ACD/IUPAC Name]
4-(2-Chlorphenyl)-N-cyclohexyl-N-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-carboxamid [German] [ACD/IUPAC Name]
fentrazamide [BSI] [ISO]
T5NNNNVJ AR BG& DVN2&- AL6TJ [WLN]
1-(2-Chlorophenyl)-4-(N-cyclohexyl-N-ethylcarbamoyl)-5(4H)-tetrazolinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

37903_RIEDEL [DBID]
NB 061 [DBID]
NBA 061 [DBID]
YRC 2388 [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: 434.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.5±29.3 °C
Index of Refraction: 1.666
Molar Refractivity: 92.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.00
ACD/KOC (pH 5.5): 857.98
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.00
ACD/KOC (pH 7.4): 857.98
Polar Surface Area: 69 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 249.4±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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-009  (Modified Grain method)
    MP  (exp database):  79 deg C
    VP  (exp database):  3.75E-10 mm Hg at 20 deg C
    Subcooled liquid VP: 1.28E-009 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01701
       log Kow used: 6.51 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.3 mg/L (20 deg C)
        Exper. Ref:  WSSA (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0070332 mg/L
    Wat Sol (Exper. database match) =  2.30
       Exper. Ref:  WSSA (1998)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 7.51E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -8.513  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  15.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3986
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2195  (months      )
   Biowin4 (Primary Survey Model) :   3.1777  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1286
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5621
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 15.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7208 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163
      Log Koc:  2.212 

 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 = 4.315 (BCF = 2.067e+004)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.458E+007  hours   (6.076E+005 days)
    Half-Life from Model Lake : 1.591E+008  hours   (6.628E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.67  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       0.000417        8.94         1000       
   Water     1.58            1.44e+003    1000       
   Soil      44.9            2.88e+003    1000       
   Sediment  53.5            1.3e+004     0          
     Persistence Time: 5.84e+003 hr

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