ChemSpider 2D Image | 4-amino-2-mercaptopyrimidine-5-carbonitrile | C5H4N4S

4-amino-2-mercaptopyrimidine-5-carbonitrile

  • Molecular FormulaC5H4N4S
  • Average mass152.177 Da
  • Monoisotopic mass152.015671 Da
  • ChemSpider ID2100418

More details:

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

16462-26-3 [RN]
4-amino-2-mercaptopyrimidine-5-carbonitrile
4-amino-2-sulfanylidene-1,2-dihydropyrimidine-5-carbonitrile
4-amino-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
4-amino-2-sulfanylpyrimidine-5-carbonitrile
4-Amino-2-thioxo-1,2-dihydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
4-Amino-2-thioxo-1,2-dihydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-Amino-2-thioxo-1,2-dihydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 4-amino-2-mercapto- [ACD/Index Name]
[16462-26-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
EU-0062989 [DBID]
Maybridge1_005007 [DBID]
ZINC00169893 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 441.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 221.0±31.5 °C
    Index of Refraction: 1.666
    Molar Refractivity: 38.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.92
    ACD/LogD (pH 5.5): -2.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 114 Å2
    Polarizability: 15.2±0.5 10-24cm3
    Surface Tension: 96.0±5.0 dyne/cm
    Molar Volume: 103.3±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) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-006  (Modified Grain method)
    Subcooled liquid VP: 4.44E-005 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):  6247
       log Kow used: -0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69674 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.558E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (KowWin est)
  Log Kaw used:  -5.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3461
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7507  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8117  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5034
   Biowin6 (MITI Non-Linear Model):   0.2384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4849
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00592 Pa (4.44E-005 mm Hg)
  Log Koa (Koawin est  ): 5.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000507 
       Octanol/air (Koa) model:  5.02E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.018 
       Mackay model           :  0.039 
       Octanol/air (Koa) model:  4.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.2760 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.391 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.78
      Log Koc:  1.071 

 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: -0.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.353E+004  hours   (980.3 days)
    Half-Life from Model Lake : 2.568E+005  hours   (1.07E+004 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       0.253           2.77         1000       
   Water     44.7            360          1000       
   Soil      55              720          1000       
   Sediment  0.0819          3.24e+003    0          
     Persistence Time: 400 hr

    Click to predict properties on the Chemicalize site


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