ChemSpider 2D Image | N-[5-(2-Chlorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-7-yl]acetamide | C17H14ClN3O3

N-[5-(2-Chlorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-7-yl]acetamide

  • Molecular FormulaC17H14ClN3O3
  • Average mass343.764 Da
  • Monoisotopic mass343.072357 Da
  • ChemSpider ID2300512

More details:

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

Acetamide, N-[5-(2-chlorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepin-7-yl]- [ACD/Index Name]
N-[5-(2-Chlorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-7-yl]acetamide [ACD/IUPAC Name]
N-[5-(2-Chlorophényl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazépin-7-yl]acétamide [French] [ACD/IUPAC Name]
N-[5-(2-Chlorphenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-7-yl]acetamid [German] [ACD/IUPAC Name]
41993-31-1 [RN]
N-[6-(2-CHLOROPHENYL)-4-HYDROXY-3-OXO-2,5-DIAZABICYCLO[5.4.0]UNDECA-5,8,10,12-TETRAEN-9-YL]ACETAMIDE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 639.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 340.4±31.5 °C
Index of Refraction: 1.685
Molar Refractivity: 89.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.27
ACD/KOC (pH 5.5): 114.36
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.27
ACD/KOC (pH 7.4): 114.36
Polar Surface Area: 91 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 235.1±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-016  (Modified Grain method)
    Subcooled liquid VP: 6.53E-014 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):  1220
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.747E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -10.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9805
   Biowin2 (Non-Linear Model)     :   0.9316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1804
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2773
 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):  8.71E-012 Pa (6.53E-014 mm Hg)
  Log Koa (Koawin est  ): 11.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+005 
       Octanol/air (Koa) model:  0.0445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2900 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  622.5
      Log Koc:  2.794 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+009  hours   (4.523E+007 days)
    Half-Life from Model Lake : 1.184E+010  hours   (4.934E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.453           12.1         1000       
   Water     46              900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0948          8.1e+003     0          
     Persistence Time: 755 hr

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