ChemSpider 2D Image | 4-(4,6-Dimethoxy-2-pyrimidinyl)aniline | C12H13N3O2

4-(4,6-Dimethoxy-2-pyrimidinyl)aniline

  • Molecular FormulaC12H13N3O2
  • Average mass231.251 Da
  • Monoisotopic mass231.100784 Da
  • ChemSpider ID2017888

More details:

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

387350-86-9 [RN]
4-(4,6-Dimethoxy-2-pyrimidinyl)anilin [German] [ACD/IUPAC Name]
4-(4,6-Dimethoxy-2-pyrimidinyl)aniline [ACD/IUPAC Name]
4-(4,6-Diméthoxy-2-pyrimidinyl)aniline [French] [ACD/IUPAC Name]
4-(4,6-DIMETHOXYPYRIMIDIN-2-YL)ANILINE
4-(4,6-Dimethoxypyrimidin-2-yl)benzeneamine
Benzenamine, 4-(4,6-dimethoxy-2-pyrimidinyl)- [ACD/Index Name]
[387350-86-9] [RN]
4-(4,6-Dimethoxy-1,3-diazin-2-yl)aniline, 2-(4-Aminophenyl)-4,6-dimethoxypyrimidine
4-(4,6-Dimethoxy-1,3-diazin-2-yl)aniline; 2-(4-Aminophenyl)-4,6-dimethoxypyrimidine
More...

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

CCRIS 4693 [DBID]
MFCD01319482 [DBID]
Peakdale1_001048 [DBID]
ZINC00154330 [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: 318.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 146.1±25.7 °C
Index of Refraction: 1.590
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.77
ACD/KOC (pH 5.5): 150.91
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.77
ACD/KOC (pH 7.4): 151.02
Polar Surface Area: 70 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 191.4±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-007  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  774.7
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.747E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -9.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.9101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2988
   Biowin6 (MITI Non-Linear Model):   0.1099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2780
 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):  0.00249 Pa (1.87E-005 mm Hg)
  Log Koa (Koawin est  ): 10.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.0188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0416 
       Mackay model           :  0.0878 
       Octanol/air (Koa) model:  0.601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1607 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.9
      Log Koc:  1.968 

 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 = 0.731 (BCF = 5.386)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.854E+007  hours   (1.606E+006 days)
    Half-Life from Model Lake : 4.205E+008  hours   (1.752E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.000245        2.02         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement