ChemSpider 2D Image | N,N-Dibutyl-6-chloro-N'-(2,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine | C19H28ClN5O2

N,N-Dibutyl-6-chloro-N'-(2,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC19H28ClN5O2
  • Average mass393.911 Da
  • Monoisotopic mass393.193146 Da
  • ChemSpider ID2369992

More details:

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

1,3,5-Triazine-2,4-diamine, N2,N2-dibutyl-6-chloro-N4-(2,4-dimethoxyphenyl)- [ACD/Index Name]
N,N-Dibutyl-6-chlor-N'-(2,4-dimethoxyphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N,N-Dibutyl-6-chloro-N'-(2,4-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N,N-Dibutyl-6-chloro-N'-(2,4-diméthoxyphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
{4-[(2,4-dimethoxyphenyl)amino]-6-chloro(1,3,5-triazin-2-yl)}dibutylamine
N,N-Dibutyl-6-chloro-N'-(2,4-dimethoxy-phenyl)-[1,3,5]triazine-2,4-diamine

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

A1655/0070613 [DBID]
BAS 00704967 [DBID]
ZINC03664487 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.2±32.9 °C
Index of Refraction: 1.578
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2120.20
ACD/KOC (pH 5.5): 8366.58
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2121.36
ACD/KOC (pH 7.4): 8371.17
Polar Surface Area: 72 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 332.1±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-009  (Modified Grain method)
    Subcooled liquid VP: 9.41E-008 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):  0.00955
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.784E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -8.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4288
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9669  (months      )
   Biowin4 (Primary Survey Model) :   3.3525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1339
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7252
 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):  1.25E-005 Pa (9.41E-008 mm Hg)
  Log Koa (Koawin est  ): 14.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  98.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.4855 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.369E+004
      Log Koc:  4.528 

 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 = 3.978 (BCF = 9514)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.148E+006  hours   (2.562E+005 days)
    Half-Life from Model Lake : 6.707E+007  hours   (2.795E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.00397         1.12         1000       
   Water     1.72            1.44e+003    1000       
   Soil      41              2.88e+003    1000       
   Sediment  57.3            1.3e+004     0          
     Persistence Time: 5.23e+003 hr

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