ChemSpider 2D Image | MPI-0441138 | C16H14ClN3O

MPI-0441138

  • Molecular FormulaC16H14ClN3O
  • Average mass299.755 Da
  • Monoisotopic mass299.082550 Da
  • ChemSpider ID9912819

More details:

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

2-Chlor-N-(4-methoxyphenyl)-N-methyl-4-chinazolinamin [German] [ACD/IUPAC Name]
2-Chloro-N-(4-methoxyphenyl)-N-methyl-4-quinazolinamine [ACD/IUPAC Name]
2-Chloro-N-(4-méthoxyphényl)-N-méthyl-4-quinazolinamine [French] [ACD/IUPAC Name]
2-Chloro-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
4-Quinazolinamine, 2-chloro-N-(4-methoxyphenyl)-N-methyl- [ACD/Index Name]
827030-33-1 [RN]
MPI-0441138
(2-chloroquinazolin-4-yl)-(4-methoxyphenyl)-methylamine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL444724/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 447.7±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.6±27.6 °C
Index of Refraction: 1.668
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 364.65
ACD/KOC (pH 5.5): 2317.62
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 396.13
ACD/KOC (pH 7.4): 2517.70
Polar Surface Area: 38 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 230.5±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-008  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  1.201
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.916E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -8.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3491
   Biowin2 (Non-Linear Model)     :   0.0378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0172  (months      )
   Biowin4 (Primary Survey Model) :   3.0390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0035
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3856
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 13.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  6.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.9236 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3389
      Log Koc:  3.530 

 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 = 2.916 (BCF = 824.7)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+007  hours   (8.464E+005 days)
    Half-Life from Model Lake : 2.216E+008  hours   (9.234E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.000282        1.85         1000       
   Water     7.2             1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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