ChemSpider 2D Image | 2-(ethylsulfanyl)pyrimidin-4-amine | C6H9N3S

2-(ethylsulfanyl)pyrimidin-4-amine

  • Molecular FormulaC6H9N3S
  • Average mass155.221 Da
  • Monoisotopic mass155.051712 Da
  • ChemSpider ID491778

More details:

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

2-(Ethylsulfanyl)-4-pyrimidinamin [German] [ACD/IUPAC Name]
2-(Éthylsulfanyl)-4-pyrimidinamine [French] [ACD/IUPAC Name]
2-(ethylsulfanyl)pyrimidin-4-amine
4-pyrimidinamine, 2-(ethylthio)- [ACD/Index Name]
54308-63-3 [RN]
[54308-63-3] [RN]
16462-29-6 [RN]
2-(Ethylsulfanyl)-4-pyrimidinamine [ACD/IUPAC Name]
2-(ethylthio)-4-pyrimidinamine
2-(Ethylthio)pyrimidin-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01646352 [DBID]
AB-323/25048159 [DBID]
ZINC00330454 [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: 317.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 146.0±20.4 °C
Index of Refraction: 1.602
Molar Refractivity: 43.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.60
ACD/KOC (pH 5.5): 102.11
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.85
ACD/KOC (pH 7.4): 107.77
Polar Surface Area: 77 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 126.0±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000911  (Modified Grain method)
    Subcooled liquid VP: 0.00359 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):  1.978e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0433e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.406E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -7.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4399
   Biowin2 (Non-Linear Model)     :   0.2493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1589
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3138
 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):  0.479 Pa (0.00359 mm Hg)
  Log Koa (Koawin est  ): 7.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-006 
       Octanol/air (Koa) model:  1.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000226 
       Mackay model           :  0.000501 
       Octanol/air (Koa) model:  0.00141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3155 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.02
      Log Koc:  1.447 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.706E+005  hours   (1.961E+004 days)
    Half-Life from Model Lake : 5.134E+006  hours   (2.139E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0191          2.88         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 957 hr

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