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Search term: NXJWVCHVPUCWJS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | arfendazam | C18H17ClN2O3

arfendazam

  • Molecular FormulaC18H17ClN2O3
  • Average mass344.792 Da
  • Monoisotopic mass344.092773 Da
  • ChemSpider ID59219

More details:

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

1H-1,5-Benzodiazepine-1-carboxylic acid, 7-chloro-2,3,4,5-tetrahydro-4-oxo-5-phenyl-, ethyl ester [ACD/Index Name]
253-583-0 [EINECS]
37669-57-1 [RN]
7-Chloro-2,3,4,5-tetrahydro-4-oxo-5-phenyl-1H-1,5-benzodiazepine-1-carboxylic Acid Ethyl Ester
7-Chloro-4-oxo-5-phényl-2,3,4,5-tétrahydro-1H-1,5-benzodiazépine-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
arfendazam [INN]
arfendazam [French] [INN]
arfendazam [Spanish] [INN]
arfendazamum [Latin] [INN]
Ethyl 7-chloro-2,3,4,5-tetrahydro-4-oxo-5-phenyl-1H-1,5-benzodiazepine-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4432 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.5±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.27
ACD/KOC (pH 5.5): 1578.61
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.27
ACD/KOC (pH 7.4): 1578.61
Polar Surface Area: 50 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 262.9±3.0 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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-007 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):  27.11
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.231 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.364E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -7.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8898
   Biowin2 (Non-Linear Model)     :   0.8532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1851  (months      )
   Biowin4 (Primary Survey Model) :   3.6536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0805
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5196
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 10.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.00593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3869 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.218 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3942
      Log Koc:  3.596 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.176E-021  L/mol-sec
  Kb Half-Life at pH 8: 3.556E+018  years  
  Kb Half-Life at pH 7: 3.556E+019  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.455 (BCF = 28.52)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+006  hours   (7.089E+004 days)
    Half-Life from Model Lake : 1.856E+007  hours   (7.734E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0214          2.37         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.214           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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