ChemSpider 2D Image | N-(3-Chloro-4-methylphenyl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine | C19H18ClN5

N-(3-Chloro-4-methylphenyl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine

  • Molecular FormulaC19H18ClN5
  • Average mass351.833 Da
  • Monoisotopic mass351.125061 Da
  • ChemSpider ID4045324

More details:

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

N-(3-Chlor-4-methylphenyl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)-2,8,10-triméthylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine, N-(3-chloro-4-methylphenyl)-2,8,10-trimethyl- [ACD/Index Name]
(3-Chloro-4-methyl-phenyl)-(2,4,6-trimethyl-1,5,8a,9-tetraaza-fluoren-8-yl)-amine
896598-07-5 [RN]
N-(3-chloro-4-methylphenyl)-2,8,10-trimethylpyrido[2,3]pyrazolo[2,4-a]pyrimidin-4-amine
N-(3-chloro-4-methylphenyl)-4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-amine

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

ZINC05340117 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.696
    Molar Refractivity: 99.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2928.82
    ACD/KOC (pH 5.5): 10412.63
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3060.36
    ACD/KOC (pH 7.4): 10880.29
    Polar Surface Area: 55 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 47.1±7.0 dyne/cm
    Molar Volume: 259.8±7.0 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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  0.0244
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2436 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.578E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -13.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3826
   Biowin2 (Non-Linear Model)     :   0.0266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7807  (months      )
   Biowin4 (Primary Survey Model) :   2.7923  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2792
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8082
 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):  3.84E-006 Pa (2.88E-008 mm Hg)
  Log Koa (Koawin est  ): 19.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  2.49E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.9245 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.556 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.794E+004
      Log Koc:  4.254 

 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 = 3.162 (BCF = 1453)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.358E+012  hours   (1.816E+011 days)
    Half-Life from Model Lake : 4.754E+013  hours   (1.981E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       4.3e-008        0.785        1000       
   Water     6.08            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  19.4            1.3e+004     0          
     Persistence Time: 3.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement