ChemSpider 2D Image | 7-Chloro-3-hydroxy-1-(2-hydroxyethyl)-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one | C17H15ClN2O3

7-Chloro-3-hydroxy-1-(2-hydroxyethyl)-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one

  • Molecular FormulaC17H15ClN2O3
  • Average mass330.766 Da
  • Monoisotopic mass330.077118 Da
  • ChemSpider ID36515

More details:

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

2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-3-hydroxy-1-(2-hydroxyethyl)-5-phenyl- [ACD/Index Name]
7-Chlor-3-hydroxy-1-(2-hydroxyethyl)-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-3-hydroxy-1-(2-hydroxyethyl)-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-3-hydroxy-1-(2-hydroxyéthyl)-5-phényl-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
1,3-Dihydro-7-chloro-3-hydroxy-1-(2-hydroxyethyl)-5-phenyl-2H-1,4-benzodiazepin-2-one
2H-1,4-BENZODIAZEPIN-2-ONE, 1,3-DIHYDRO-7-CHLORO-3-HYDROXY-1-(2-HYDROXYETHYL)-5-
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-3-hydroxy-1-(2-hydroxyethyl)-5-phenyl-
51230-34-3 [RN]
5-25-02-00246 [Beilstein]
7-Chloro-3-hydroxy-1-(2-hydroxy-ethyl)-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2172464 [DBID]
SAS 602 [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: 618.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 327.7±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.23
ACD/KOC (pH 5.5): 170.73
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.23
ACD/KOC (pH 7.4): 170.75
Polar Surface Area: 73 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 237.4±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-014  (Modified Grain method)
    Subcooled liquid VP: 9.1E-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):  359.9
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  503.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.993E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -7.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0634
   Biowin2 (Non-Linear Model)     :   0.9536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3602
   Biowin6 (MITI Non-Linear Model):   0.0655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3224
 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):  1.21E-009 Pa (9.1E-012 mm Hg)
  Log Koa (Koawin est  ): 9.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E+003 
       Octanol/air (Koa) model:  0.000415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7484 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.642 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    :  60.48
      Log Koc:  1.782 

 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 = -0.132 (BCF = 0.7385)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.936E+006  hours   (8.067E+004 days)
    Half-Life from Model Lake : 2.112E+007  hours   (8.8E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.377           11.3         1000       
   Water     35.6            900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0944          8.1e+003     0          
     Persistence Time: 873 hr

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