ChemSpider 2D Image | 3-{[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl}-N,N-dimethylbenzamide | C21H25ClN6O2

3-{[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl}-N,N-dimethylbenzamide

  • Molecular FormulaC21H25ClN6O2
  • Average mass428.915 Da
  • Monoisotopic mass428.172760 Da
  • ChemSpider ID35528

More details:

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

3-{[2-Chlor-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl}-N,N-dimethylbenzamid [German] [ACD/IUPAC Name]
3-{[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl}-N,N-dimethylbenzamide [ACD/IUPAC Name]
3-{[2-Chloro-4-(4,6-diamino-2,2-diméthyl-1,3,5-triazin-1(2H)-yl)phénoxy]méthyl}-N,N-diméthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]-N,N-dimethyl- [ACD/Index Name]
(3-{[4-(4,6-Diamino-2,2-dimethyl(1,3,5-triazinyl))-2-chlorophenoxy]methyl}phenyl)-N,N-dimethylcarboxamide
3-((2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy)methyl)-N,N-dimethylbenzamide
3-([4-(4-Amino-2-imino-6,6-dimethyl-3,6-dihydro-1,3,5-triazin-1(2H)-yl)-2-chlorophenoxy]methyl)-N,N-dimethylbenzamide
3-[2-Chloro-4-(4,6-diamino-2,2-dimethyl-2H-[1,3,5]triazin-1-yl)-phenoxymethyl]-N,N-dimethyl-benzamide
41191-04-2 [RN]
Baker's Antifolante
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS045503 [DBID]
AIDS-045503 [DBID]
NCI60_000875 [DBID]
NSC139105 [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: 631.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.5±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 116.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.97
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.13
Polar Surface Area: 110 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 324.4±7.0 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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-012  (Modified Grain method)
    Subcooled liquid VP: 3.33E-010 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):  109.1
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.622E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -18.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5191
   Biowin2 (Non-Linear Model)     :   0.1323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7203  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1927  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1648
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2839
 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):  4.44E-008 Pa (3.33E-010 mm Hg)
  Log Koa (Koawin est  ): 20.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.6 
       Octanol/air (Koa) model:  3.56E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.4911 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.556E+004
      Log Koc:  4.745 

 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 = 0.443 (BCF = 2.776)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.378E+017  hours   (9.907E+015 days)
    Half-Life from Model Lake : 2.594E+018  hours   (1.081E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.51e-010       1.65         1000       
   Water     37.8            4.32e+003    1000       
   Soil      62.1            8.64e+003    1000       
   Sediment  0.0978          3.89e+004    0          
     Persistence Time: 2.05e+003 hr

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