ChemSpider 2D Image | sulazepam | C16H13ClN2S

sulazepam

  • Molecular FormulaC16H13ClN2S
  • Average mass300.806 Da
  • Monoisotopic mass300.048798 Da
  • ChemSpider ID16935

More details:






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

1728
2898-13-7 [RN]
2H-1,4-Benzodiazepine-2-thione, 7-chloro-1,3-dihydro-1-methyl-5-phenyl- [ACD/Index Name]
7-Chlor-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-thion [German] [ACD/IUPAC Name]
7-Chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepine-2-thione [ACD/IUPAC Name]
7-Chloro-1-méthyl-5-phényl-1,3-dihydro-2H-1,4-benzodiazépine-2-thione [French] [ACD/IUPAC Name]
7-chloro-2,3-dihydro-1-methyl-5-phenyl-1,4-benzodiazepine-2-thione
NZ779Q5S0W
sulazepam [Spanish] [INN]
More...

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

AE-641/11702981 [DBID]
BRN 0754372 [DBID]
W 3676 [DBID]
ZINC00002085 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 429.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.5±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 285.49
ACD/KOC (pH 5.5): 1992.12
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 285.51
ACD/KOC (pH 7.4): 1992.25
Polar Surface Area: 48 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 237.3±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-009  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  7.565
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.049E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -5.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7602
   Biowin2 (Non-Linear Model)     :   0.7707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0359
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8789
 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):  6.72E-005 Pa (5.04E-007 mm Hg)
  Log Koa (Koawin est  ): 9.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  0.000321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.0251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0428 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5767
      Log Koc:  3.761 

 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 = 2.190 (BCF = 155)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9673  hours   (403 days)
    Half-Life from Model Lake : 1.057E+005  hours   (4403 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.144           4.42         1000       
   Water     16.2            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  2.12            8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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