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Search term: MF = 'C_{16}H_{22}N_{4}OS'
ChemSpider 2D Image | 2-{[2-(2-Isopropyl-5-methylphenoxy)ethyl]sulfanyl}-4,6-pyrimidinediamine | C16H22N4OS

2-{[2-(2-Isopropyl-5-methylphenoxy)ethyl]sulfanyl}-4,6-pyrimidinediamine

  • Molecular FormulaC16H22N4OS
  • Average mass318.437 Da
  • Monoisotopic mass318.151428 Da
  • ChemSpider ID1652489

More details:

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

2-{[2-(2-Isopropyl-5-methylphenoxy)ethyl]sulfanyl}-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
2-{[2-(2-Isopropyl-5-methylphenoxy)ethyl]sulfanyl}-4,6-pyrimidinediamine [ACD/IUPAC Name]
2-{[2-(2-Isopropyl-5-méthylphénoxy)éthyl]sulfanyl}-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
2-{[2-(2-Isopropyl-5-methylphenoxy)ethyl]sulfanyl}pyrimidine-4,6-diamine
4,6-Pyrimidinediamine, 2-[[2-[5-methyl-2-(1-methylethyl)phenoxy]ethyl]thio]- [ACD/Index Name]
2-({2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}sulfanyl)pyrimidine-4,6-diamine
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
2-{[2-(2-isopropyl-5-methylphenoxy)ethyl]thio}-4,6-pyrimidinediamine
2-{[2-(2-isopropyl-5-methylphenoxy)ethyl]thio}pyrimidine-4,6-diamine
6-amino-2-{[2-(2-isopropyl-5-methylphenoxy)ethyl]sulfanyl}-4-pyrimidinylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-422/43115158 [DBID]
ZINC02858269 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 555.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.5±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 91.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 238.76
    ACD/KOC (pH 5.5): 1569.70
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 349.95
    ACD/KOC (pH 7.4): 2300.76
    Polar Surface Area: 112 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 62.3±5.0 dyne/cm
    Molar Volume: 260.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-007 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):  27.05
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.81 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 :   5.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.587E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -12.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3697
   Biowin2 (Non-Linear Model)     :   0.1273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0177  (months      )
   Biowin4 (Primary Survey Model) :   3.1116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1911
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4836
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  1.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.9166 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6252
      Log Koc:  3.796 

 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 = 1.598 (BCF = 39.62)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.049E+011  hours   (8.536E+009 days)
    Half-Life from Model Lake : 2.235E+012  hours   (9.312E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       2.83e-007       1.09         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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