ChemSpider 2D Image | 4-Amino-2-(methylthio)pyrimidine-5-carbonitrile | C6H6N4S

4-Amino-2-(methylthio)pyrimidine-5-carbonitrile

  • Molecular FormulaC6H6N4S
  • Average mass166.204 Da
  • Monoisotopic mass166.031311 Da
  • ChemSpider ID261012

More details:






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

4-Amino-2-(methylsulfanyl)-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
4-Amino-2-(méthylsulfanyl)-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
4-Amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile
4-Amino-2-(methylthio)pyrimidine-5-carbonitrile
5-pyrimidinecarbonitrile, 4-amino-2-(methylthio)- [ACD/Index Name]
770-30-9 [RN]
[770-30-9] [RN]
4-Amino-2-(methylsulfanyl)-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-amino-2-(methylthio)-5-pyrimidinecarbonitrile
4-amino-2-(methylthio)pyrimidine-5-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/25099053 [DBID]
Maybridge1_004789 [DBID]
MFCD00023237 [DBID]
NSC165363 [DBID]
ZINC00161428 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 400.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.7±23.7 °C
Index of Refraction: 1.642
Molar Refractivity: 43.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 84.90
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 84.91
Polar Surface Area: 101 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 84.9±5.0 dyne/cm
Molar Volume: 119.5±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000372 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):  2.076e+004
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4044e+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 :   1.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.940E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -9.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7417
   Biowin2 (Non-Linear Model)     :   0.9673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1403
   Biowin6 (MITI Non-Linear Model):   0.0421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3833
 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):  0.0496 Pa (0.000372 mm Hg)
  Log Koa (Koawin est  ): 9.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-005 
       Octanol/air (Koa) model:  0.000966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00218 
       Mackay model           :  0.00482 
       Octanol/air (Koa) model:  0.0717 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0911 E-12 cm3/molecule-sec
      Half-Life =     9.803 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   117.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0035 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.68E+007  hours   (2.783E+006 days)
    Half-Life from Model Lake : 7.287E+008  hours   (3.036E+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       0.000156        235          1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr




                    

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