ChemSpider 2D Image | (S)-Lorazepam acetate | C17H12Cl2N2O3

(S)-Lorazepam acetate

  • Molecular FormulaC17H12Cl2N2O3
  • Average mass363.195 Da
  • Monoisotopic mass362.022491 Da
  • ChemSpider ID559153
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-7-Chlor-5-(2-chlorphenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl-acetat [German] [ACD/IUPAC Name]
(3S)-7-Chloro-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate [ACD/IUPAC Name]
(S)-Lorazepam acetate
2H-1,4-Benzodiazepin-2-one, 3-(acetyloxy)-7-chloro-5-(2-chlorophenyl)-1,3-dihydro-, (3S)- [ACD/Index Name]
84799-34-8 [RN]
Acétate de (3S)-7-chloro-5-(2-chlorophényl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazépin-3-yle [French] [ACD/IUPAC Name]
(S)-7-chloro-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl acetate
[(3R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
[(3R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] ethanoate
[(3S)-7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IO205N1QKB [DBID]
UNII:IO205N1QKB [DBID]
UNII-IO205N1QKB [DBID]
ZINC00726136 [DBID]
ZINC04128607 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 524.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.9±30.1 °C
Index of Refraction: 1.656
Molar Refractivity: 91.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.93
ACD/KOC (pH 5.5): 1499.26
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.73
ACD/KOC (pH 7.4): 1497.65
Polar Surface Area: 68 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 248.9±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-011  (Modified Grain method)
    Subcooled liquid VP: 1.19E-008 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):  0.7411
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.436E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -7.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6652
   Biowin2 (Non-Linear Model)     :   0.6800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1028  (months      )
   Biowin4 (Primary Survey Model) :   3.4922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1735
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6193
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 12.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  0.558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0284 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.492 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.784E+004
      Log Koc:  4.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.764 (BCF = 581.1)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.282E+006  hours   (1.367E+005 days)
    Half-Life from Model Lake :  3.58E+007  hours   (1.492E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0446          2.89         1000       
   Water     10.2            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  10.1            1.3e+004     0          
     Persistence Time: 2.17e+003 hr




                    

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