ChemSpider 2D Image | 1H-Pyrrolo[2,3-d]pyrimidine-2,4-diamine | C6H7N5

1H-Pyrrolo[2,3-d]pyrimidine-2,4-diamine

  • Molecular FormulaC6H7N5
  • Average mass149.153 Da
  • Monoisotopic mass149.070145 Da
  • ChemSpider ID8527307

More details:

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

18620-92-3 [RN]
1H-Pyrrolo[2,3-d]pyrimidin-2,4-diamin [German] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-d]pyrimidine-2,4-diamine [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-d]pyrimidine-2,4-diamine [French] [ACD/Index Name] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidin-2,4-diamin [German] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine-2,4-diamine [French] [ACD/Index Name] [ACD/IUPAC Name]
[18620-92-3] [RN]
1H-Pyrrolo[2,3-d]pyrimidine-2,4-diamine (9CI)
7H-Pyrrolo[2,3-d] pyrimidine-2,4- diamine
7H-Pyrrolo[2,3-d]pyrimidine-2,4- diamine
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 562.5±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 328.5±18.1 °C
    Index of Refraction: 1.899
    Molar Refractivity: 43.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 5
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 0.30
    ACD/LogD (pH 5.5): -1.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.31
    Polar Surface Area: 94 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 125.2±3.0 dyne/cm
    Molar Volume: 92.9±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-006  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  7.159e+004
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1535e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.416E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -11.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2090
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0305
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0896
 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):  0.0076 Pa (5.7E-005 mm Hg)
  Log Koa (Koawin est  ): 11.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000395 
       Octanol/air (Koa) model:  0.0302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0141 
       Mackay model           :  0.0306 
       Octanol/air (Koa) model:  0.707 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  289.1
      Log Koc:  2.461 

 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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.357E+009  hours   (1.399E+008 days)
    Half-Life from Model Lake : 3.662E+010  hours   (1.526E+009 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       3.01e-006       1.28         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

    Click to predict properties on the Chemicalize site


    Advertisement