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Search term: MF = 'C_{8}H_{12}N_{4}'

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]
4-Pyrimidinamine, 2-(1-pyrrolidinyl)- [ACD/Index Name]
[33851-99-9]
2-(pyrrolidinyl)pyrimidin-4-amine
2-pyrrolidin-1-ylpyrimidin-4-amine
2-pyrrolidin-1-yl-pyrimidin-4-ylamine
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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