ChemSpider 2D Image | 2-(1-Pyrrolidinyl)-4-pyrimidinamine | C8H12N4

2-(1-Pyrrolidinyl)-4-pyrimidinamine

  • Molecular FormulaC8H12N4
  • Average mass164.208 Da
  • Monoisotopic mass164.106201 Da
  • ChemSpider ID105961

More details:






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

2-(1-Pyrrolidinyl)-4-pyrimidinamin [German] [ACD/IUPAC Name]
2-(1-Pyrrolidinyl)-4-pyrimidinamine [ACD/IUPAC Name]
2-(1-Pyrrolidinyl)-4-pyrimidinamine [French] [ACD/IUPAC Name]
2-(pyrrolidin-1-yl)pyrimidin-4-amine
251-699-6 [EINECS]
2-pyrrolidin-1-yl-pyrimidin-4-ylamine
33851-99-9 [RN]
4-Pyrimidinamine, 2-(1-pyrrolidinyl)- [ACD/Index Name]
[33851-99-9] [RN]
2-(pyrrolidinyl)pyrimidin-4-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 373.7±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 179.8±25.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 46.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.24
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.24
    ACD/KOC (pH 7.4): 68.03
    Polar Surface Area: 55 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 132.7±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) =  0.93
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  302.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  102.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000299  (Modified Grain method)
        Subcooled liquid VP: 0.0017 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):  1.057e+004
           log Kow used: 0.93 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  40269 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.52E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.112E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.93  (KowWin est)
      Log Kaw used:  -5.733  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.663
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2304
       Biowin2 (Non-Linear Model)     :   0.0307
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4465  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2144  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0764
       Biowin6 (MITI Non-Linear Model):   0.0433
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1875
     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):  0.227 Pa (0.0017 mm Hg)
      Log Koa (Koawin est  ): 6.663
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.32E-005 
           Octanol/air (Koa) model:  1.13E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000478 
           Mackay model           :  0.00106 
           Octanol/air (Koa) model:  9.04E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 215.4843 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.596 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000768 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  56.11
          Log Koc:  1.749 
    
     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: 0.93 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.66E+004  hours   (691.7 days)
        Half-Life from Model Lake : 1.812E+005  hours   (7550 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       0.0852          1.19         1000       
       Water     48.5            900          1000       
       Soil      51.3            1.8e+003     1000       
       Sediment  0.101           8.1e+003     0          
         Persistence Time: 641 hr
    
    
    
    
                        

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