ChemSpider 2D Image | 1-DEMETHYL-4,5-DIHYDRODIAZEPAM | C15H13ClN2O

1-DEMETHYL-4,5-DIHYDRODIAZEPAM

  • Molecular FormulaC15H13ClN2O
  • Average mass272.729 Da
  • Monoisotopic mass272.071655 Da
  • ChemSpider ID14990

More details:






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

1824-69-7 [RN]
1-DEMETHYL-4,5-DIHYDRODIAZEPAM
1-DEMETHYL-4,5-DIHYDRODIAZEPAM, (R)-
1-DEMETHYL-4,5-DIHYDRODIAZEPAM, (S)-
2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3,4,5-tetrahydro-5-phenyl- [ACD/Index Name]
7-Chlor-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-5-phényl-1,3,4,5-tétrahydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
1,3,4,5-Tetrahydro-7-chloro-5-phenyl-2H-1,4-benzodiazepin-2-one
168753-10-4 [RN]
More...

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

BI385574RG [DBID]
UNII:BI385574RG [DBID]
18JPU951B1 [DBID]
8O2Q1DA4R7 [DBID]
BRN 0753609 [DBID]
NSC 46079 [DBID]
NSC46079 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.4±28.7 °C
Index of Refraction: 1.598
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 31.15
ACD/KOC (pH 5.5): 364.67
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.94
ACD/KOC (pH 7.4): 537.89
Polar Surface Area: 41 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 218.7±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-009  (Modified Grain method)
    Subcooled liquid VP: 3.28E-007 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):  241.8
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7257.9 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 :   4.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.504E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -9.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9984
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1314
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1356
 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):  4.37E-005 Pa (3.28E-007 mm Hg)
  Log Koa (Koawin est  ): 11.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0686 
       Octanol/air (Koa) model:  0.195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.712 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.1953 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   Fraction sorbed to airborne particulates (phi): 0.779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.362E+004
      Log Koc:  4.134 

 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 = 0.980 (BCF = 9.541)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+008  hours   (8.627E+006 days)
    Half-Life from Model Lake : 2.259E+009  hours   (9.411E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.000188        1.38         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.0976          8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

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