ChemSpider 2D Image | 7-Chloro-2,2-dihydroxy-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid | C16H13ClN2O4

7-Chloro-2,2-dihydroxy-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid

  • Molecular FormulaC16H13ClN2O4
  • Average mass332.738 Da
  • Monoisotopic mass332.056396 Da
  • ChemSpider ID10617010

More details:






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

1H-1,4-Benzodiazepine-3-carboxylic acid, 7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl- [ACD/Index Name]
245-926-8 [EINECS]
7-Chlor-2,2-dihydroxy-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-carbonsäure [German] [ACD/IUPAC Name]
7-Chloro-2,2-dihydroxy-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid [ACD/IUPAC Name]
Acide 7-chloro-2,2-dihydroxy-5-phényl-2,3-dihydro-1H-1,4-benzodiazépine-3-carboxylique [French] [ACD/IUPAC Name]
23887-31-2 [RN]
7-Chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylic acid

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

HSDB 3041 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 600.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 316.7±31.5 °C
Index of Refraction: 1.690
Molar Refractivity: 83.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 62.9±7.0 dyne/cm
Molar Volume: 217.9±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-013  (Modified Grain method)
    Subcooled liquid VP: 1.42E-011 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):  354.6
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -14.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1898
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1023
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4973
 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):  1.89E-009 Pa (1.42E-011 mm Hg)
  Log Koa (Koawin est  ): 16.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+003 
       Octanol/air (Koa) model:  2.07E+004 
   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 =  25.5665 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.020 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.369E+013  hours   (1.404E+012 days)
    Half-Life from Model Lake : 3.675E+014  hours   (1.531E+013 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       2.73e-005       10           1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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