ChemSpider 2D Image | tolufazepam | C24H20Cl2N2O3S

tolufazepam

  • Molecular FormulaC24H20Cl2N2O3S
  • Average mass487.398 Da
  • Monoisotopic mass486.057159 Da
  • ChemSpider ID59084

More details:

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

2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-1-[2-[(4-methylphenyl)sulfonyl]ethyl]- [ACD/Index Name]
7-Chlor-5-(2-chlorphenyl)-1-{2-[(4-methylphenyl)sulfonyl]ethyl}-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-1-[2-[(4-methylphenyl)sulfonyl]ethyl]-2H-1,4-benzodiazepin-2-one
7-Chloro-5-(2-chlorophényl)-1-{2-[(4-méthylphényl)sulfonyl]éthyl}-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
86273-92-9 [RN]
tolufazepam [INN]
tolufazepam [Spanish] [INN]
tolufazépam [French] [INN]
tolufazepamum [Latin] [INN]
толуфазепам [Russian] [INN]
More...

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

5521 [DBID]
98SR74X50D [DBID]
UNII:98SR74X50D [DBID]
UNII-98SR74X50D [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 732.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 396.5±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 129.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 551.23
ACD/KOC (pH 5.5): 3190.36
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 551.27
ACD/KOC (pH 7.4): 3190.59
Polar Surface Area: 75 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 355.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-015  (Modified Grain method)
    Subcooled liquid VP: 5.62E-012 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):  0.7955
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0072412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.054E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -11.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4155
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5798  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3485
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0259
 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):  7.49E-010 Pa (5.62E-012 mm Hg)
  Log Koa (Koawin est  ): 15.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+003 
       Octanol/air (Koa) model:  318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5904 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.945 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    :  1.071E+006
      Log Koc:  6.030 

 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 = 2.036 (BCF = 108.7)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.929E+010  hours   (8.038E+008 days)
    Half-Life from Model Lake : 2.105E+011  hours   (8.769E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.0238          11.9         1000       
   Water     5.25            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.657           3.89e+004    0          
     Persistence Time: 6.54e+003 hr

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