ChemSpider 2D Image | 4-Hydrazino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine | C11H14N4S

4-Hydrazino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine

  • Molecular FormulaC11H14N4S
  • Average mass234.321 Da
  • Monoisotopic mass234.093918 Da
  • ChemSpider ID3456234

More details:

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

40106-59-0 [RN]
4-Hydrazino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-Hydrazino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-Hydrazino-6,7,8,9-tétrahydro-5H-cyclohepta[4,5]thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
4-hydrazinyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine
5H-Cyclohepta[4,5]thieno[2,3-d]pyrimidine, 4-hydrazinyl-6,7,8,9-tetrahydro- [ACD/Index Name]
(6,7,8,9-Tetrahydro-5H-10-thia-1,3-diaza-benzo[a]azulen-4-yl)-hydrazine
1-hydrazino cyclohepta(b)thieno[2,3-d]pyrimidine
4-HYDRAZINO-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA(4,5)THIENO(2,3-D)PYRIMIDINE
5,6,7,8,9-pentahydrocyclohepta[1,2-d]pyrimidino[4,5-b]thiophene-4-ylhydrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04863320 [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: 480.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.6±27.3 °C
    Index of Refraction: 1.736
    Molar Refractivity: 68.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 11.77
    ACD/KOC (pH 5.5): 131.77
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 51.82
    ACD/KOC (pH 7.4): 579.82
    Polar Surface Area: 92 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 71.9±3.0 dyne/cm
    Molar Volume: 170.7±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.31E-005 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):  53.1
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6215e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.961E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -10.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7453
   Biowin2 (Non-Linear Model)     :   0.6975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4019
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1370
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 14.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  33.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5368 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7212
      Log Koc:  3.858 

 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 = 1.766 (BCF = 58.32)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.123E+009  hours   (1.301E+008 days)
    Half-Life from Model Lake : 3.407E+010  hours   (1.419E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       2.33e-006       1.24         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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