ChemSpider 2D Image | 4-Amino-1,3-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2-thione | C6H6N4S

4-Amino-1,3-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2-thione

  • Molecular FormulaC6H6N4S
  • Average mass166.204 Da
  • Monoisotopic mass166.031311 Da
  • ChemSpider ID9415726

More details:

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

4-Amino-1,3-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-thion [German] [ACD/IUPAC Name]
4-Amino-1,3-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2-thione [ACD/IUPAC Name]
4-Amino-1,3-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2-thione [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine-2-thiol, 4-amino- [ACD/Index Name]
98198-24-4 [RN]
[98198-24-4] [RN]
4-amino-1,3-dihy dro-2H-Pyrrolo[2,; 3-d]pyrimidine-2- thione
4-amino-1,3-dihydropyrrolo[2,3-d]pyrimidine-2-thione
4-Amino-1,7-dihydro-2H-pyrrolo[2,3-d]pyrimidine-2-thione
4-amino-1H,2H,7H-pyrrolo[2,3-d]pyrimidine-2-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 502.5±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.7±30.9 °C
    Index of Refraction: 1.876
    Molar Refractivity: 47.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.54
    ACD/LogD (pH 5.5): -1.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 108.8±3.0 dyne/cm
    Molar Volume: 103.2±3.0 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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-008  (Modified Grain method)
    Subcooled liquid VP: 9.15E-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):  1.303e+004
       log Kow used: -0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.357E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -6.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0324
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8021  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8567  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3900
   Biowin6 (MITI Non-Linear Model):   0.1660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2985
 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):  0.000122 Pa (9.15E-007 mm Hg)
  Log Koa (Koawin est  ): 6.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  4.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.47 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  3.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.1600 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.81
      Log Koc:  1.953 

 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.775E+005  hours   (1.156E+004 days)
    Half-Life from Model Lake : 3.027E+006  hours   (1.261E+005 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       0.0744          1.22         1000       
   Water     42.7            360          1000       
   Soil      57.2            720          1000       
   Sediment  0.0782          3.24e+003    0          
     Persistence Time: 449 hr

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