ChemSpider 2D Image | 2-[N-(4-Aminophenyl)amino]-4,6-dimethylpyrimidine | C12H14N4

2-[N-(4-Aminophenyl)amino]-4,6-dimethylpyrimidine

  • Molecular FormulaC12H14N4
  • Average mass214.266 Da
  • Monoisotopic mass214.121841 Da
  • ChemSpider ID643055

More details:

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

1,4-Benzenediamine, N1-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
2-[N-(4-Aminophenyl)amino]-4,6-dimethylpyrimidine
81261-93-0 [RN]
N-(4,6-Dimethyl-2-pyrimidinyl)-1,4-benzenediamine [ACD/IUPAC Name]
N-(4,6-Diméthyl-2-pyrimidinyl)-1,4-benzènediamine [French] [ACD/IUPAC Name]
N-(4,6-Dimethyl-2-pyrimidinyl)-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N-(4,6-DIMETHYLPYRIMIDIN-2-YL)BENZENE-1,4-DIAMINE
N1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine
(4-aminophenyl)(4,6-dimethylpyrimidin-2-yl)amine
[81261-93-0] [RN]
More...

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

MFCD00202977 [DBID]
CCRIS 4693 [DBID]
Peakdale1_000018 [DBID]
ZINC00154213 [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: 429.9±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.8±29.3 °C
Index of Refraction: 1.666
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 10.47
ACD/KOC (pH 5.5): 165.81
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.85
ACD/KOC (pH 7.4): 251.02
Polar Surface Area: 64 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 176.8±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-006  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  1247
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  985.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.285E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -7.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2874
   Biowin2 (Non-Linear Model)     :   0.0633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1848  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1167
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9402
 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):  0.00621 Pa (4.66E-005 mm Hg)
  Log Koa (Koawin est  ): 9.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000483 
       Octanol/air (Koa) model:  0.000362 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.0372 
       Octanol/air (Koa) model:  0.0282 

 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
   Fraction sorbed to airborne particulates (phi): 0.0272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  869
      Log Koc:  2.939 

 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 = 0.626 (BCF = 4.231)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.862E+005  hours   (4.109E+004 days)
    Half-Life from Model Lake : 1.076E+007  hours   (4.483E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00845         1.28         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement