ChemSpider 2D Image | 8-Chloro-N'-[3-(ethylsulfonyl)propanoyl]dibenzo[b,f][1,4]oxazepine-10(11H)-carbohydrazide | C19H20ClN3O5S

8-Chloro-N'-[3-(ethylsulfonyl)propanoyl]dibenzo[b,f][1,4]oxazepine-10(11H)-carbohydrazide

  • Molecular FormulaC19H20ClN3O5S
  • Average mass437.897 Da
  • Monoisotopic mass437.081207 Da
  • ChemSpider ID113564

More details:






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

102251-91-2 [RN]
8-Chlor-N'-[3-(ethylsulfonyl)propanoyl]dibenzo[b,f][1,4]oxazepin-10(11H)-carbohydrazid [German] [ACD/IUPAC Name]
8-Chloro-N'-[3-(ethylsulfonyl)propanoyl]dibenzo[b,f][1,4]oxazepine-10(11H)-carbohydrazide [ACD/IUPAC Name]
8-Chloro-N'-[3-(éthylsulfonyl)propanoyl]dibenzo[b,f][1,4]oxazépine-10(11H)-carbohydrazide [French] [ACD/IUPAC Name]
Dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 8-chloro-, 2-[3-(ethylsulfonyl)-1-oxopropyl]hydrazide [ACD/Index Name]
10.1021/jm950454k
8-Chloro-11H-dibenzo[b,f][1,4]oxazepine-10-carboxylic acid N'-(3-ethanesulfonyl-propionyl)-hydrazide
Dibenz(b,f)(1,4)oxazepine-10(11H)-carboxylic acid, 8-chloro-, 2-(3-(ethylsulfonyl)-1-oxopropyl)hydrazide
DIBENZ[B,F][1,4]OXAZEPINE-10(11H)-CARBOXYLICACID, 8-CHLORO-, 2-[3-(ETHYLSULFONYL)-1-OXOPROPYL]HYDRAZIDE

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

A4J4Z9P6VZ [DBID]
SC-42867 [DBID]
SC 42867 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 108.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.44
ACD/KOC (pH 5.5): 199.10
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.65
ACD/KOC (pH 7.4): 167.82
Polar Surface Area: 113 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 310.9±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-015  (Modified Grain method)
    Subcooled liquid VP: 2.27E-012 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):  308.1
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3018.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.405E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -17.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5596
   Biowin2 (Non-Linear Model)     :   0.0566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0002  (months      )
   Biowin4 (Primary Survey Model) :   3.1925  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6229
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3882
 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):  3.03E-010 Pa (2.27E-012 mm Hg)
  Log Koa (Koawin est  ): 18.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+003 
       Octanol/air (Koa) model:  1.04E+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 = 150.7672 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.990830 E-17 cm3/molecule-sec
      Half-Life =     1.157 Days (at 7E11 mol/cm3)
      Half-Life =     27.759 Hrs
   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    :  1.311E+004
      Log Koc:  4.118 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.723E+016  hours   (1.134E+015 days)
    Half-Life from Model Lake :  2.97E+017  hours   (1.238E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.96e-007       1.6          1000       
   Water     44.5            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr




                    

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