ChemSpider 2D Image | CSID:820605 | C19H17N5S

  • Molecular FormulaC19H17N5S
  • Average mass347.437 Da
  • Monoisotopic mass347.120453 Da
  • ChemSpider ID820605

More details:

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

380663-09-2 [RN]
8-hydrazinyl-5-phenyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline
8-hydrazono-5-phenyl-1,2,3,4,8,9-hexahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline

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

ZINC00540813 [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: 670.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 359.2±31.5 °C
    Index of Refraction: 1.795
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 295.38
    ACD/KOC (pH 5.5): 1762.43
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 491.08
    ACD/KOC (pH 7.4): 2930.10
    Polar Surface Area: 105 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 77.4±3.0 dyne/cm
    Molar Volume: 245.6±3.0 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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 2.67E-009 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):  0.4377
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -14.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6650
   Biowin2 (Non-Linear Model)     :   0.3521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0895  (months      )
   Biowin4 (Primary Survey Model) :   3.1956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7506
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6391
 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):  3.56E-007 Pa (2.67E-009 mm Hg)
  Log Koa (Koawin est  ): 18.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43 
       Octanol/air (Koa) model:  7.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2089 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.856E+005
      Log Koc:  5.456 

 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 = 2.056 (BCF = 113.7)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.368E+013  hours   (1.403E+012 days)
    Half-Life from Model Lake : 3.674E+014  hours   (1.531E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       7.91e-008       13.4         1000       
   Water     9.06            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.955           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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