ChemSpider 2D Image | 4-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-2-pyrimidinamine | C16H16N4

4-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-2-pyrimidinamine

  • Molecular FormulaC16H16N4
  • Average mass264.325 Da
  • Monoisotopic mass264.137512 Da
  • ChemSpider ID1216379

More details:

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

2-Pyrimidinamine, 4-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]- [ACD/Index Name]
4-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-2-pyrimidinamine [ACD/IUPAC Name]
4-[4-(2,5-Diméthyl-1H-pyrrol-1-yl)phényl]-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-2-pyrimidinylamine
4-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]pyrimidin-2-amine
4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pyrimidin-2-amine
865658-21-5 [RN]
MFCD03848450 [MDL number]

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

ZINC01386275 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 504.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.6±30.7 °C
Index of Refraction: 1.650
Molar Refractivity: 80.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.67
ACD/KOC (pH 5.5): 1324.11
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.48
ACD/KOC (pH 7.4): 1330.71
Polar Surface Area: 57 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 219.9±7.0 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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
    Subcooled liquid VP: 7.21E-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):  25.14
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.075E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4973
   Biowin2 (Non-Linear Model)     :   0.1828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2209  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0833
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9487
 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):  9.61E-005 Pa (7.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  7.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.53 
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.027E+004
      Log Koc:  4.011 

 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 = 1.909 (BCF = 81.08)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.555E+008  hours   (1.898E+007 days)
    Half-Life from Model Lake : 4.969E+009  hours   (2.07E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       3.94e-005       1.28         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.659           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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