ChemSpider 2D Image | 5H,6H,7H-cyclopenta[d]pyrimidin-4-amine | C7H9N3

5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

  • Molecular FormulaC7H9N3
  • Average mass135.167 Da
  • Monoisotopic mass135.079651 Da
  • ChemSpider ID202356

More details:

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

26979-06-6 [RN]
5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
5H-Cyclopenta[d]pyrimidin-4-amine, 6,7-dihydro- [ACD/Index Name]
6,7-Dihydro-5H-cyclopenta[d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
6,7-Dihydro-5H-cyclopenta[d]pyrimidin-4-amine [ACD/IUPAC Name]
6,7-Dihydro-5H-cyclopenta[d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
6,7-Dihydro-5H-cyclopentapyrimidin-4-amine
3253-41-6 [RN]
4-Amino-6,7-dihydro-5H-cyclopenta[d]pyrimidine
5,6,7-trihydrocyclopenta[2,1-d]pyrimidine-4-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0034816 [DBID]
NSC29440 [DBID]
ZINC00248748 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 312.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 168.2±15.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 38.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): -0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.95
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.59
    ACD/KOC (pH 7.4): 47.84
    Polar Surface Area: 52 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 67.7±3.0 dyne/cm
    Molar Volume: 107.3±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0106  (Modified Grain method)
    Subcooled liquid VP: 0.0297 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):  1574
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11062 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -5.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6832
   Biowin2 (Non-Linear Model)     :   0.7482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3816
   Biowin6 (MITI Non-Linear Model):   0.3108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 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):  3.96 Pa (0.0297 mm Hg)
  Log Koa (Koawin est  ): 7.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-007 
       Octanol/air (Koa) model:  1.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.74E-005 
       Mackay model           :  6.06E-005 
       Octanol/air (Koa) model:  0.00122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.6164 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.416 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 4.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  822.8
      Log Koc:  2.915 

 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 = 0.874 (BCF = 7.484)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.579E+004  hours   (658.1 days)
    Half-Life from Model Lake : 1.724E+005  hours   (7183 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.0311          0.279        1000       
   Water     31.1            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 426 hr

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