ChemSpider 2D Image | 6-[(Z)-2-(2,5-Dimethoxyphenyl)vinyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine | C18H19N5O2

6-[(Z)-2-(2,5-Dimethoxyphenyl)vinyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

  • Molecular FormulaC18H19N5O2
  • Average mass337.376 Da
  • Monoisotopic mass337.153870 Da
  • ChemSpider ID394034
  • Double-bond stereo - Double-bond stereo


More details:






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

6-[(Z)-2-(2,5-Dimethoxyphenyl)vinyl]-5-methylpyrido[2,3-d]pyrimidin-2,4-diamin [German] [ACD/IUPAC Name]
6-[(Z)-2-(2,5-Dimethoxyphenyl)vinyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine [ACD/IUPAC Name]
6-[(Z)-2-(2,5-Diméthoxyphényl)vinyl]-5-méthylpyrido[2,3-d]pyrimidine-2,4-diamine [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-2,4-diamine, 6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methyl- [ACD/Index Name]
(Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE
6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
LII

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

SRI-9662 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 621.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.9±34.3 °C
Index of Refraction: 1.735
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 7.56
ACD/KOC (pH 5.5): 85.09
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.30
ACD/KOC (pH 7.4): 554.83
Polar Surface Area: 109 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 255.3±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-011  (Modified Grain method)
    Subcooled liquid VP: 5.12E-009 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):  9.927
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1085 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -15.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4379
   Biowin2 (Non-Linear Model)     :   0.3723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9926  (months      )
   Biowin4 (Primary Survey Model) :   3.2299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1290
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4232
 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):  6.83E-007 Pa (5.12E-009 mm Hg)
  Log Koa (Koawin est  ): 18.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  9.35E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.8044 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 235.4044 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.563 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.86E+004
      Log Koc:  4.768 

 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 = 1.889 (BCF = 77.4)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.316E+013  hours   (3.048E+012 days)
    Half-Life from Model Lake : 7.981E+014  hours   (3.325E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       1.86e-008       0.743        1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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