ChemSpider 2D Image | 4-Hydrazino-5-(4-methylphenyl)thieno[2,3-d]pyrimidine | C13H12N4S

4-Hydrazino-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

  • Molecular FormulaC13H12N4S
  • Average mass256.326 Da
  • Monoisotopic mass256.078278 Da
  • ChemSpider ID642897

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

4-Hydrazino-5-(4-methylphenyl)thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-Hydrazino-5-(4-methylphenyl)thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-Hydrazino-5-(4-méthylphényl)thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine, 4-hydrazinyl-5-(4-methylphenyl)- [ACD/Index Name]
[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazine
374611-25-3 [RN]
4-hydrazinyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
5-(4-methylphenyl)thiopheno[2,3-d]pyrimidine-4-ylhydrazine
AC1LEGJW
AC1Q2K3H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00152450 [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: 513.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.3±30.1 °C
    Index of Refraction: 1.752
    Molar Refractivity: 76.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 40.13
    ACD/KOC (pH 5.5): 382.93
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.31
    ACD/KOC (pH 7.4): 890.40
    Polar Surface Area: 92 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 69.4±3.0 dyne/cm
    Molar Volume: 187.7±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-006 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):  53.34
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.537E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -12.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6802
   Biowin2 (Non-Linear Model)     :   0.4865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3326
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1083
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 15.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2884 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.154E+004
      Log Koc:  4.333 

 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 = 1.655 (BCF = 45.17)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.832E+010  hours   (2.013E+009 days)
    Half-Life from Model Lake : 5.271E+011  hours   (2.196E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       2.98e-007       1.26         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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