ChemSpider 2D Image | 5-Benzyl-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine-2-thione | C17H18N2S

5-Benzyl-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine-2-thione

  • Molecular FormulaC17H18N2S
  • Average mass282.403 Da
  • Monoisotopic mass282.119080 Da
  • ChemSpider ID2546557

More details:

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

2H-1,5-Benzodiazepine-2-thione, 1,3,4,5-tetrahydro-4-methyl-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-thion [German] [ACD/IUPAC Name]
5-Benzyl-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine-2-thione [ACD/IUPAC Name]
5-Benzyl-4-méthyl-1,3,4,5-tétrahydro-2H-1,5-benzodiazépine-2-thione [French] [ACD/IUPAC Name]
202537-09-5 [RN]
5-benzyl-4-methyl-3,4-dihydro-1H-1,5-benzodiazepine-2-thione
AC1MN7I4
AGN-PC-0KRZYO
BIJCRLFOUUJECO-UHFFFAOYSA-N
CHEMBL1541563
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-153/12399143 [DBID]
EU-0052403 [DBID]
MLS000700068 [DBID]
SMR000228491 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 427.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 212.2±31.5 °C
    Index of Refraction: 1.672
    Molar Refractivity: 87.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 340.84
    ACD/KOC (pH 5.5): 2175.62
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 389.70
    ACD/KOC (pH 7.4): 2487.51
    Polar Surface Area: 47 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 59.0±5.0 dyne/cm
    Molar Volume: 233.0±5.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-009  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  22.51
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34097 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -6.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7461
   Biowin2 (Non-Linear Model)     :   0.7801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0354
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6148
 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):  6.6E-005 Pa (4.95E-007 mm Hg)
  Log Koa (Koawin est  ): 10.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  0.0047 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  0.273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.4582 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4734
      Log Koc:  3.675 

 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 = 1.859 (BCF = 72.34)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.685E+005  hours   (1.535E+004 days)
    Half-Life from Model Lake :  4.02E+006  hours   (1.675E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0274          1.1          1000       
   Water     15.6            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.737           8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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