ChemSpider 2D Image | 6-{[(4-Chlorophenyl)amino]methyl}-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine | C15H15ClN6

6-{[(4-Chlorophenyl)amino]methyl}-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

  • Molecular FormulaC15H15ClN6
  • Average mass314.773 Da
  • Monoisotopic mass314.104675 Da
  • ChemSpider ID408826

More details:

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

6-{[(4-Chlorophenyl)amino]methyl}-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine [ACD/IUPAC Name]
6-{[(4-Chlorophényl)amino]méthyl}-5-méthylpyrido[2,3-d]pyrimidine-2,4-diamine [French] [ACD/IUPAC Name]
6-{[(4-Chlorphenyl)amino]methyl}-5-methylpyrido[2,3-d]pyrimidin-2,4-diamin [German] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-2,4-diamine, 6-[[(4-chlorophenyl)amino]methyl]-5-methyl- [ACD/Index Name]
2,4-Diaminopteridine der.
6-[(4-Chloro-phenylamino)-methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine

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

AIDS043676 [DBID]
AIDS-043676 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 638.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 340.0±34.3 °C
Index of Refraction: 1.780
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 2.54
ACD/KOC (pH 5.5): 35.28
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 22.81
ACD/KOC (pH 7.4): 316.32
Polar Surface Area: 103 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 81.6±3.0 dyne/cm
Molar Volume: 216.2±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) =  2.35
    Log Kow (Exper. database match) =  2.03
       Exper. Ref:  Wang,Y et al. (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-010  (Modified Grain method)
    Subcooled liquid VP: 1.87E-008 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):  185.7
       log Kow used: 2.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1448 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 :   8.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.881E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (exp database)
  Log Kaw used:  -15.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2313
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8172  (months      )
   Biowin4 (Primary Survey Model) :   2.8346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6644
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2559
 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):  2.49E-006 Pa (1.87E-008 mm Hg)
  Log Koa (Koawin est  ): 17.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  7.6E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.2771 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.304E+004
      Log Koc:  4.362 

 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 = 0.863 (BCF = 7.296)
       log Kow used: 2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  8.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.228E+014  hours   (5.116E+012 days)
    Half-Life from Model Lake : 1.339E+015  hours   (5.581E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       4.1e-009        1.16         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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