ChemSpider 2D Image | R24 | C15H13ClN4

R24

  • Molecular FormulaC15H13ClN4
  • Average mass284.743 Da
  • Monoisotopic mass284.082886 Da
  • ChemSpider ID1666004

More details:

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

1001625-82-6 [RN]
2,4-Quinazolinediamine, N2-(3-chloro-4-methylphenyl)- [ACD/Index Name]
N2-(3-Chlor-4-methylphenyl)-2,4-chinazolindiamin [German] [ACD/IUPAC Name]
N2-(3-Chloro-4-methylphenyl)-2,4-quinazolinediamine [ACD/IUPAC Name]
N2-(3-Chloro-4-méthylphényl)-2,4-quinazolinediamine [French] [ACD/IUPAC Name]
N2-(3-Chloro-4-methylphenyl)quinazoline-2,4-diamine
R24
1001625-82-6 (free base)
2-N-(3-chloro-4-methylphenyl) quinazoline-2,4-diamine
2-N-(3-chloro-4-methylphenyl)quinazoline-2,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02875540 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of quinazolines that is quinazoline-2,4-diamine in which one of the hydrogens attached to the amino group at position 2 is replaced by a 3-chloro-4-methylphenyl group. It has bee n found to stimulate the immune defences of the nematode <ital>Caenorhabditis elegans</ital>, so affording protection from bacterial infection. ChEBI CHEBI:79310
      A member of the class of quinazolines that is quinazoline-2,4-diamine in which one of the hydrogens attached to the amino group at position 2 is replaced by a 3-chloro-4-methylphenyl group. It has bee n found to stimulate the immune defences of the nematode Caenorhabditis elegans, so affording protection from bacterial infection. ChEBI CHEBI:79310

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

Density: 1.4±0.1 g/cm3
Boiling Point: 512.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.4±32.9 °C
Index of Refraction: 1.744
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 5.37
ACD/KOC (pH 5.5): 26.88
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 164.54
ACD/KOC (pH 7.4): 823.65
Polar Surface Area: 64 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 206.5±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 5.84E-007 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):  1.938
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.243E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -8.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0167
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0186  (months      )
   Biowin4 (Primary Survey Model) :   2.9863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3452
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1616
 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):  7.79E-005 Pa (5.84E-007 mm Hg)
  Log Koa (Koawin est  ): 13.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  3.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.582 
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.5165 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.586 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.006E+004
      Log Koc:  4.002 

 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 = 2.808 (BCF = 642)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.733E+007  hours   (7.222E+005 days)
    Half-Life from Model Lake : 1.891E+008  hours   (7.879E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.000696        0.786        1000       
   Water     7.68            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.71            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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