ChemSpider 2D Image | 3-Hydroxyphenazepam | C15H10BrClN2O2

3-Hydroxyphenazepam

  • Molecular FormulaC15H10BrClN2O2
  • Average mass365.609 Da
  • Monoisotopic mass363.961395 Da
  • ChemSpider ID111897

More details:






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

1KJ8MP77JK
2H-1,4-Benzodiazepin-2-one, 7-bromo-5-(2-chlorophenyl)-1,3-dihydro-3-hydroxy- [ACD/Index Name]
3-Hydroxyfenazepam
3-Hydroxyphenazepam [Wiki]
70030-11-4 [RN]
7-Brom-5-(2-chlorphenyl)-3-hydroxy-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Bromo-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Bromo-5-(2-chlorophényl)-3-hydroxy-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
3-hydroxy Phenazepam
3-Oxyfenazepam
More...

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

BIM-0005702.P001 [DBID]
CBMicro_005622 [DBID]
CDS1_002670 [DBID]
ChemDiv1_018926 [DBID]
DivK1c_003710 [DBID]
  • Miscellaneous
    • Compound Source:

      Prod. by Streptomyces roseochromogenes Zerenex Molecular [ZBioX-0552]
    • Bio Activity:

      Psychosedative; Zerenex Molecular [ZBioX-0552]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 544.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 283.1±30.1 °C
Index of Refraction: 1.712
Molar Refractivity: 84.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.83
ACD/KOC (pH 5.5): 537.87
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.82
ACD/KOC (pH 7.4): 537.70
Polar Surface Area: 62 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 214.4±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-013  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  2.407
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  388.43 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.717E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -7.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7138
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0790
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2051
 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):  4.29E-009 Pa (3.22E-011 mm Hg)
  Log Koa (Koawin est  ): 11.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  699 
       Octanol/air (Koa) model:  0.0522 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.807 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7545 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   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    :  1995
      Log Koc:  3.300 

 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 = 2.290 (BCF = 194.9)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+006  hours   (5.355E+004 days)
    Half-Life from Model Lake : 1.402E+007  hours   (5.842E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.094           2.61         1000       
   Water     16.4            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  2.92            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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