ChemSpider 2D Image | N-TERT-BUTYL-6-CHLORO-N',N'-DIPHENYL-(1,3,5)TRIAZINE-2,4-DIAMINE | C19H20ClN5

N-TERT-BUTYL-6-CHLORO-N',N'-DIPHENYL-(1,3,5)TRIAZINE-2,4-DIAMINE

  • Molecular FormulaC19H20ClN5
  • Average mass353.849 Da
  • Monoisotopic mass353.140717 Da
  • ChemSpider ID850226

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

1,3,5-Triazine-2,4-diamine, 6-chloro-N4-(1,1-dimethylethyl)-N2,N2-diphenyl- [ACD/Index Name]
6-Chlor-N'-(2-methyl-2-propanyl)-N,N-diphenyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-Chloro-N'-(2-methyl-2-propanyl)-N,N-diphenyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Chloro-N'-(2-méthyl-2-propanyl)-N,N-diphényl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
MFCD00372832 [MDL number]
N2-(tert-butyl)-6-chloro-N4,N4-diphenyl-1,3,5-triazine-2,4-diamine
N-TERT-BUTYL-6-CHLORO-N',N'-DIPHENYL-(1,3,5)TRIAZINE-2,4-DIAMINE
331754-06-4 [RN]
4-N-tert-butyl-6-chloro-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine
N4-tert-butyl-6-chloro-N2,N2-diphenyl-1,3,5-triazine-2,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00583595 [DBID]
ZINC00625936 [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: 522.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.7±25.4 °C
    Index of Refraction: 1.651
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2805.65
    ACD/KOC (pH 5.5): 10217.39
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2813.68
    ACD/KOC (pH 7.4): 10246.66
    Polar Surface Area: 54 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 281.2±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-009  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  0.02909
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.819E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -6.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0394
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4069  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5743  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3091
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0880
 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):  4.24E-005 Pa (3.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0708 
       Octanol/air (Koa) model:  1.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.719 
       Mackay model           :  0.85 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5018 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.784 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.037E+005
      Log Koc:  5.309 

 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 = 3.763 (BCF = 5796)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.902E+005  hours   (7926 days)
    Half-Life from Model Lake : 2.075E+006  hours   (8.647E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.00495         1.28         1000       
   Water     1.23            4.32e+003    1000       
   Soil      47.6            8.64e+003    1000       
   Sediment  51.2            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

    Click to predict properties on the Chemicalize site


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