ChemSpider 2D Image | H6MU343Z6I | C15H10Cl2N2O2

H6μ343Z6I

  • Molecular FormulaC15H10Cl2N2O2
  • Average mass321.158 Da
  • Monoisotopic mass320.011932 Da
  • ChemSpider ID21234233

More details:






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

(R)-Lorazepam
2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-3-hydroxy- [ACD/Index Name]
7-Chlor-5-(2-chlorphenyl)-3-hydroxy-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-5-(2-chlorophényl)-3-hydroxy-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
91402-80-1 [RN]
H6μ343Z6I
(R)-7-chloro-5-(2-chlorophenyl)-3-hydroxy-1H-benzo[e][1,4]diazepin-2(3H)-one
(R,E)-7-chloro-5-(2-chlorophenyl)-3-hydroxy-1H-benzo[e][1,4]diazepin-2(3H)-one
(S)-Lorazepam
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 543.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 282.6±32.9 °C
Index of Refraction: 1.694
Molar Refractivity: 81.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.90
ACD/KOC (pH 5.5): 420.13
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 12.97
ACD/KOC (pH 7.4): 165.62
Polar Surface Area: 65 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 211.2±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-012  (Modified Grain method)
    Subcooled liquid VP: 3.03E-010 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):  214.1
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.033E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -8.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3885
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2362  (months      )
   Biowin4 (Primary Survey Model) :   3.1831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0001
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4643
 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):  4.04E-008 Pa (3.03E-010 mm Hg)
  Log Koa (Koawin est  ): 10.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.3 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.458 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0425 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.135 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    :  857.3
      Log Koc:  2.933 

 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 = 0.773 (BCF = 5.935)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.271E+007  hours   (9.463E+005 days)
    Half-Life from Model Lake : 2.478E+008  hours   (1.032E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.188           8.27         1000       
   Water     28.8            1.44e+003    1000       
   Soil      70.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 1.29e+003 hr




                    

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