ChemSpider 2D Image | N-Benzyl-6-chloro-N'-(4-methylphenyl)-1,3,5-triazine-2,4-diamine | C17H16ClN5

N-Benzyl-6-chloro-N'-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC17H16ClN5
  • Average mass325.795 Da
  • Monoisotopic mass325.109436 Da
  • ChemSpider ID651006

More details:

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

1,3,5-Triazine-2,4-diamine, 6-chloro-N2-(4-methylphenyl)-N4-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-6-chlor-N'-(4-methylphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-Benzyl-6-chloro-N'-(4-methylphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-Benzyl-6-chloro-N'-(4-méthylphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
299929-66-1 [RN]
4-N-benzyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
N2-benzyl-6-chloro-N4-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
N-Benzyl-6-chloro-N'-p-tolyl-[1,3,5]triazine-2,4-diamine

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

BAS 00015883 [DBID]
CBDivE_014614 [DBID]
ZINC00185821 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 543.8±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.7±30.9 °C
    Index of Refraction: 1.696
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 592.95
    ACD/KOC (pH 5.5): 3354.99
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 596.95
    ACD/KOC (pH 7.4): 3377.59
    Polar Surface Area: 63 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 243.5±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-009  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  0.4288
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.988E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -8.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1348
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7040  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8744  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3898
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2199
 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):  4.55E-005 Pa (3.41E-007 mm Hg)
  Log Koa (Koawin est  ): 13.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.066 
       Octanol/air (Koa) model:  15.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.4401 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.284E+004
      Log Koc:  4.918 

 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 = 2.861 (BCF = 726.8)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.469E+007  hours   (1.029E+006 days)
    Half-Life from Model Lake : 2.694E+008  hours   (1.122E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.000258        1.33         1000       
   Water     2.87            4.32e+003    1000       
   Soil      81.9            8.64e+003    1000       
   Sediment  15.2            3.89e+004    0          
     Persistence Time: 9.42e+003 hr

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