ChemSpider 2D Image | PD-075197 | C15H12Cl3N5

PD-075197

  • Molecular FormulaC15H12Cl3N5
  • Average mass368.648 Da
  • Monoisotopic mass367.015839 Da
  • ChemSpider ID272371

More details:

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

2,4-Quinazolinediamine, 5-chloro-6-[[(3,4-dichlorophenyl)amino]methyl]- [ACD/Index Name]
52128-43-5 [RN]
5-Chlor-6-{[(3,4-dichlorphenyl)amino]methyl}-2,4-chinazolindiamin [German] [ACD/IUPAC Name]
5-Chloro-6-{[(3,4-dichlorophenyl)amino]methyl}-2,4-quinazolinediamine [ACD/IUPAC Name]
5-Chloro-6-{[(3,4-dichlorophényl)amino]méthyl}-2,4-quinazolinediamine [French] [ACD/IUPAC Name]
5-chloro-6-{[(3,4-dichlorophenyl)amino]methyl}quinazoline-2,4-diamine
J5KX9DC6DM
PD-075197
2,4-Quinazolinediamine, 5-chloro-6-[[(3, 4-dichlorophenyl)amino]methyl]-
40886A
More...

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

B 230928 [DBID]
NCI60_001742 [DBID]
NSC 208642 [DBID]
NSC208652 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 669.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 358.8±34.3 °C
Index of Refraction: 1.789
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 15.43
ACD/KOC (pH 5.5): 66.10
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 550.54
ACD/KOC (pH 7.4): 2358.33
Polar Surface Area: 90 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 80.1±3.0 dyne/cm
Molar Volume: 230.6±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-011  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  1.447
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31033 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 :   3.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -12.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6765
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3598  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4947  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8538
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6887
 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):  7.56E-007 Pa (5.67E-009 mm Hg)
  Log Koa (Koawin est  ): 17.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97 
       Octanol/air (Koa) model:  2.46E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.0905 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.809E+004
      Log Koc:  4.581 

 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 = 2.472 (BCF = 296.6)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.491E+011  hours   (1.455E+010 days)
    Half-Life from Model Lake : 3.809E+012  hours   (1.587E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.25e-006       1.6          1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.31            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

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