ChemSpider 2D Image | N'-Acetyl-2-chlorodibenzo[b,f][1,4]oxazepine-10(11H)-carbohydrazide | C16H14ClN3O3

N'-Acetyl-2-chlorodibenzo[b,f][1,4]oxazepine-10(11H)-carbohydrazide

  • Molecular FormulaC16H14ClN3O3
  • Average mass331.754 Da
  • Monoisotopic mass331.072357 Da
  • ChemSpider ID27489

More details:

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

Dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 2-chloro-, 2-acetylhydrazide [ACD/Index Name]
N'-Acetyl-2-chlordibenzo[b,f][1,4]oxazepin-10(11H)-carbohydrazid [German] [ACD/IUPAC Name]
N'-Acetyl-2-chlorodibenzo[b,f][1,4]oxazepine-10(11H)-carbohydrazide [ACD/IUPAC Name]
N'-Acétyl-2-chlorodibenzo[b,f][1,4]oxazépine-10(11H)-carbohydrazide [French] [ACD/IUPAC Name]
19395-87-0 [RN]
D012531
Dibenz(b,f)(1,4)oxazepine-10(11H)-carboxylic acid, 8-chloro-, 2-acetylhydrazide

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

SC-19220 [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: 1.624
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.56
ACD/KOC (pH 5.5): 302.91
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 18.81
ACD/KOC (pH 7.4): 277.09
Polar Surface Area: 71 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 240.4±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-011  (Modified Grain method)
    Subcooled liquid VP: 2.56E-009 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):  143.8
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3215.8 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 :   6.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.675E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -12.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6101
   Biowin2 (Non-Linear Model)     :   0.2130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2347  (months      )
   Biowin4 (Primary Survey Model) :   3.3456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3799
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1976
 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):  3.41E-007 Pa (2.56E-009 mm Hg)
  Log Koa (Koawin est  ): 14.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79 
       Octanol/air (Koa) model:  100 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.9833 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.803330 E-17 cm3/molecule-sec
      Half-Life =     0.197 Days (at 7E11 mol/cm3)
      Half-Life =      4.739 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  999.3
      Log Koc:  3.000 

 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 = 0.872 (BCF = 7.451)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+011  hours   (6.773E+009 days)
    Half-Life from Model Lake : 1.773E+012  hours   (7.389E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       2.46e-005       1.39         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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