ChemSpider 2D Image | 5-(2,4-Dichlorobenzoyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one | C16H12Cl2N2O2

5-(2,4-Dichlorobenzoyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

  • Molecular FormulaC16H12Cl2N2O2
  • Average mass335.185 Da
  • Monoisotopic mass334.027588 Da
  • ChemSpider ID612249

More details:

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

2H-1,5-Benzodiazepin-2-one, 5-(2,4-dichlorobenzoyl)-1,3,4,5-tetrahydro- [ACD/Index Name]
5-(2,4-Dichlorbenzoyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-on [German] [ACD/IUPAC Name]
5-(2,4-Dichlorobenzoyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one [ACD/IUPAC Name]
5-(2,4-Dichlorobenzoyl)-1,3,4,5-tétrahydro-2H-1,5-benzodiazépin-2-one [French] [ACD/IUPAC Name]
5-(2,4-dichlorobenzoyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
1-(2,4-DICHLOROBENZOYL)-3,5-DIHYDRO-2H-1,5-BENZODIAZEPIN-4-ONE
5-(2,4-Dichloro-benzoyl)-1,3,4,5-tetrahydro-benzo[b][1,4]diazepin-2-one
5-[(2,4-dichlorophenyl)carbonyl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
5-[(2,4-dichlorophenyl)carbonyl]-1H,3H,4H-benzo[b]1,4-diazaperhydroepin-2-one

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

A2209/0093001 [DBID]
ChemDiv1_028133 [DBID]
ZINC00084299 [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: 561.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 235.54
ACD/KOC (pH 5.5): 1735.92
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.55
ACD/KOC (pH 7.4): 1735.97
Polar Surface Area: 49 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 238.5±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-011  (Modified Grain method)
    Subcooled liquid VP: 8.16E-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):  16.79
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6434
   Biowin2 (Non-Linear Model)     :   0.4015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9368  (months      )
   Biowin4 (Primary Survey Model) :   3.4443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0775
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0122
 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):  1.09E-006 Pa (8.16E-009 mm Hg)
  Log Koa (Koawin est  ): 12.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  0.703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1712 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2114
      Log Koc:  3.325 

 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 = 1.695 (BCF = 49.53)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.745E+007  hours   (4.06E+006 days)
    Half-Life from Model Lake : 1.063E+009  hours   (4.429E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0084          11.1         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.339           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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