ChemSpider 2D Image | Thionordiazepam | C15H11ClN2S

Thionordiazepam

  • Molecular FormulaC15H11ClN2S
  • Average mass286.779 Da
  • Monoisotopic mass286.033142 Da
  • ChemSpider ID722070

More details:






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

2H-1,4-Benzodiazepine-2-thione, 7-chloro-1,3-dihydro-5-phenyl- [ACD/Index Name]
4547-02-8 [RN]
7-Chlor-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-thion [German] [ACD/IUPAC Name]
7-Chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepine-2-thione [ACD/IUPAC Name]
7-Chloro-5-phényl-1,3-dihydro-2H-1,4-benzodiazépine-2-thione [French] [ACD/IUPAC Name]
7-Chloro-5-phenyl-1,3-dihydro-2H-benzo[e][1,4]diazepine-2-thione [ACD/IUPAC Name]
7-Chloro-5-phenyl-1H-benzo[e][1,4]diazepine-2(3H)-thione
MFCD02068928 [MDL number]
T67 GMY JN IHJ CG JR [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

454728 [DBID]
AE-641/00770055 [DBID]
MLS000546748 [DBID]
SMR000113873 [DBID]
ZINC00346739 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 408.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.1±31.5 °C
    Index of Refraction: 1.685
    Molar Refractivity: 82.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 612.27
    ACD/KOC (pH 5.5): 3439.38
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 609.49
    ACD/KOC (pH 7.4): 3423.77
    Polar Surface Area: 56 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 216.0±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) =  4.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  449.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  188.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1E-008  (Modified Grain method)
        Subcooled liquid VP: 5.2E-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):  3.64
           log Kow used: 4.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.8043 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Halides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.94E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.037E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.22  (KowWin est)
      Log Kaw used:  -5.793  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.013
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8379
       Biowin2 (Non-Linear Model)     :   0.8284
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3600  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5437  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0661
       Biowin6 (MITI Non-Linear Model):   0.0101
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3460
     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):  6.93E-005 Pa (5.2E-007 mm Hg)
      Log Koa (Koawin est  ): 10.013
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0433 
           Octanol/air (Koa) model:  0.00253 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.61 
           Mackay model           :  0.776 
           Octanol/air (Koa) model:  0.168 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 144.9573 E-12 cm3/molecule-sec
          Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.885 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): 0.693 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.24E+004
          Log Koc:  4.094 
    
     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 = 2.550 (BCF = 355)
           log Kow used: 4.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.517E+004  hours   (1049 days)
        Half-Life from Model Lake : 2.747E+005  hours   (1.145E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              40.99  percent
        Total biodegradation:        0.41  percent
        Total sludge adsorption:    40.58  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       0.0621          1.74         1000       
       Water     15.6            900          1000       
       Soil      78.2            1.8e+003     1000       
       Sediment  6.16            8.1e+003     0          
         Persistence Time: 1.19e+003 hr
    
    
    
    
                        

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