ChemSpider 2D Image | 8-chloro-1,5-dihydropyrimido[5,6-b]indole-4-thione | C10H6ClN3S

8-chloro-1,5-dihydropyrimido[5,6-b]indole-4-thione

  • Molecular FormulaC10H6ClN3S
  • Average mass235.693 Da
  • Monoisotopic mass234.997101 Da
  • ChemSpider ID821673

More details:

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

847917-55-9 [RN]
8-chloro-1,5-dihydropyrimido[5,4-b]indole-4-thione
8-chloro-5H-pyrimido[5,4-b]indole-4-thiol
c10h6cln3s

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 487.8±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 248.8±29.6 °C
    Index of Refraction: 1.840
    Molar Refractivity: 62.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 138.98
    ACD/KOC (pH 5.5): 1189.98
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 138.98
    ACD/KOC (pH 7.4): 1189.99
    Polar Surface Area: 72 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 61.8±7.0 dyne/cm
    Molar Volume: 140.2±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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 8.97E-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):  2585
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19950 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 :   1.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -8.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6778
   Biowin2 (Non-Linear Model)     :   0.2533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0763
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8176
 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):  1.2E-005 Pa (8.97E-008 mm Hg)
  Log Koa (Koawin est  ): 7.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.251 
       Octanol/air (Koa) model:  1.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.00151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.2976 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.925830 E-17 cm3/molecule-sec
      Half-Life =     1.238 Days (at 7E11 mol/cm3)
      Half-Life =     29.707 Hrs
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  281.5
      Log Koc:  2.449 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.913E+006  hours   (2.464E+005 days)
    Half-Life from Model Lake : 6.451E+007  hours   (2.688E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0234          1.43         1000       
   Water     47.6            900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  0.0918          8.1e+003     0          
     Persistence Time: 862 hr

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