ChemSpider 2D Image | 2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-N-ethyl-4,5-dihydro-1H-imidazole-1-carbothioamide | C12H18N6S

2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-N-ethyl-4,5-dihydro-1H-imidazole-1-carbothioamide

  • Molecular FormulaC12H18N6S
  • Average mass278.376 Da
  • Monoisotopic mass278.131378 Da
  • ChemSpider ID658957

More details:

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

1H-Imidazole-1-carbothioamide, 2-[(4,6-dimethyl-2-pyrimidinyl)amino]-N-ethyl-4,5-dihydro- [ACD/Index Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-N-ethyl-4,5-dihydro-1H-imidazol-1-carbothioamid [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-N-ethyl-4,5-dihydro-1H-imidazole-1-carbothioamide [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-pyrimidinyl)amino]-N-éthyl-4,5-dihydro-1H-imidazole-1-carbothioamide [French] [ACD/IUPAC Name]
{2-[(4,6-dimethylpyrimidin-2-yl)amino](2-imidazolinyl)}(ethylamino)methane-1-thione
2-(4,6-Dimethyl-pyrimidin-2-ylamino)-4,5-dihydro-imidazole-1-carbothioic acid ethylamide
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydro-1H-imidazole-1-carbothioamide
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydroimidazole-1-carbothioamide
578734-39-1 [RN]

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

ChemDiv3_006199 [DBID]
ZINC01268420 [DBID]
ZINC01268421 [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: 432.2±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.2±29.6 °C
    Index of Refraction: 1.676
    Molar Refractivity: 78.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.25
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.96
    ACD/KOC (pH 5.5): 56.30
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.97
    ACD/KOC (pH 7.4): 56.48
    Polar Surface Area: 98 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 209.2±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-007  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  656.2
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3854.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.531E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -9.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.7299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2451  (months      )
   Biowin4 (Primary Survey Model) :   3.4061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0333
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1422
 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):  0.000521 Pa (3.91E-006 mm Hg)
  Log Koa (Koawin est  ): 9.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00575 
       Octanol/air (Koa) model:  0.000883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.066 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.9917 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.2
      Log Koc:  2.121 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+008  hours   (4.755E+006 days)
    Half-Life from Model Lake : 1.245E+009  hours   (5.187E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000125        1.43         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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