ChemSpider 2D Image | 5,6-Dimethyl-4-[(2E)-2-(3-pyridinylmethylene)hydrazino]thieno[2,3-d]pyrimidine | C14H13N5S

5,6-Dimethyl-4-[(2E)-2-(3-pyridinylmethylene)hydrazino]thieno[2,3-d]pyrimidine

  • Molecular FormulaC14H13N5S
  • Average mass283.352 Da
  • Monoisotopic mass283.089172 Da
  • ChemSpider ID7867821

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyridinecarboxaldehyde, 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazone [ACD/Index Name]
5,6-Dimethyl-4-[(2E)-2-(3-pyridinylmethylen)hydrazino]thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
5,6-Dimethyl-4-[(2E)-2-(3-pyridinylmethylene)hydrazino]thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
5,6-Diméthyl-4-[(2E)-2-(3-pyridinylméthylène)hydrazino]thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
5,6-Dimethyl-4-[(2E)-2-(pyridin-3-ylmethylene)hydrazino]thieno[2,3-d]pyrimidine
((1E)-2-(3-pyridyl)-1-azavinyl)(5,6-dimethylthiopheno[3,2-e]pyrimidin-4-yl)amine
3-[(1E)-(2-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}hydrazin-1-ylidene)methyl]pyridine
333775-98-7 [RN]
5,6-dimethyl-4-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]thieno[2,3-d]pyrimidine
5,6-DIMETHYL-N-(PYRIDIN-3-YLMETHYLIDENEAMINO)THIENO[2,3-D]PYRIMIDIN-4-AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40722052 [DBID]
BAS 01025905 [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: 497.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.9±28.7 °C
    Index of Refraction: 1.716
    Molar Refractivity: 82.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 222.22
    ACD/KOC (pH 5.5): 1496.88
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 240.42
    ACD/KOC (pH 7.4): 1619.42
    Polar Surface Area: 91 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 208.8±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  5431
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  344.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5674
   Biowin2 (Non-Linear Model)     :   0.1826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2091  (months      )
   Biowin4 (Primary Survey Model) :   3.2831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0501
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2895
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 14.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  35.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0898 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.995E+004
      Log Koc:  4.845 

 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 = 0.878 (BCF = 7.558)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.242E+010  hours   (2.184E+009 days)
    Half-Life from Model Lake : 5.719E+011  hours   (2.383E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       2.71e-007       1.26         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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