ChemSpider 2D Image | 6-chloro-N4-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine | C14H17ClN4O2

6-chloro-N4-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine

  • Molecular FormulaC14H17ClN4O2
  • Average mass308.763 Da
  • Monoisotopic mass308.104004 Da
  • ChemSpider ID12031878

More details:

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

27188-91-6 [RN]
4,5-pyrimidinediamine, 6-chloro-N4-[2-(3,4-dimethoxyphenyl)ethyl]-
6-Chloro-N4-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine
6-chloro-N4-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine
6-chloro-4-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5-diamine
6-Chloro-N4-(3,4-dimethoxyphenethyl)pyrimidine-4,5-diamine
6-CHLORO-N-4-(3,4-DIMETHOXYPHENETHYL)PYRIMIDINE-4,5-DIAMINE
AGN-PC-043T4P
AKOS002909208
MFCD08367408

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 509.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.2±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 83.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.67
    ACD/KOC (pH 5.5): 964.38
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 103.81
    ACD/KOC (pH 7.4): 965.64
    Polar Surface Area: 82 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 234.8±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-006 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):  1155
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  303.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.321E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -12.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2691
   Biowin2 (Non-Linear Model)     :   0.1061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8492  (months      )
   Biowin4 (Primary Survey Model) :   3.1059  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0978
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4025
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 13.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  5.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7870 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  739.1
      Log Koc:  2.869 

 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 = 0.179 (BCF = 1.511)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.349E+010  hours   (3.062E+009 days)
    Half-Life from Model Lake : 8.017E+011  hours   (3.34E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.8e-007        3.9          1000       
   Water     41.3            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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