ChemSpider 2D Image | 2-[(3-Methoxybenzyl)sulfanyl]-4,6-pyrimidinediamine | C12H14N4OS

2-[(3-Methoxybenzyl)sulfanyl]-4,6-pyrimidinediamine

  • Molecular FormulaC12H14N4OS
  • Average mass262.331 Da
  • Monoisotopic mass262.088837 Da
  • ChemSpider ID598588

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

2-[(3-Methoxybenzyl)sulfanyl]-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
2-[(3-Methoxybenzyl)sulfanyl]-4,6-pyrimidinediamine [ACD/IUPAC Name]
2-[(3-Méthoxybenzyl)sulfanyl]-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
2-[(3-methoxybenzyl)sulfanyl]pyrimidine-4,6-diamine
4,6-Pyrimidinediamine, 2-[[(3-methoxyphenyl)methyl]thio]- [ACD/Index Name]
2-({[3-(methyloxy)phenyl]methyl}sulfanyl)pyrimidine-4,6-diamine
2-(3-Methoxy-benzylsulfanyl)-pyrimidine-4,6-diamine
2-(3-Methoxybenzylthio)pyrimidine-4,6-diamine
2-[(3-methoxybenzyl)thio]-4,6-pyrimidinediamine
2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine-4,6-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/12740420 [DBID]
BAS 03838577 [DBID]
ZINC00054657 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 526.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.5±28.7 °C
    Index of Refraction: 1.674
    Molar Refractivity: 73.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 23.67
    ACD/KOC (pH 5.5): 299.04
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.14
    ACD/KOC (pH 7.4): 443.94
    Polar Surface Area: 112 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 75.3±5.0 dyne/cm
    Molar Volume: 195.3±5.0 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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  2626
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7659 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.444E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -13.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2871
   Biowin2 (Non-Linear Model)     :   0.0926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2026
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1056
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 14.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  33.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1148 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  704.4
      Log Koc:  2.848 

 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 = 0.099 (BCF = 1.255)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.814E+011  hours   (2.006E+010 days)
    Half-Life from Model Lake : 5.251E+012  hours   (2.188E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.95e-008       1.23         1000       
   Water     40.2            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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