ChemSpider 2D Image | WR99210 | C14H18Cl3N5O2

WR99210

  • Molecular FormulaC14H18Cl3N5O2
  • Average mass394.684 Da
  • Monoisotopic mass393.052612 Da
  • ChemSpider ID108629

More details:






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

1,3,5-Triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]- [ACD/Index Name]
1,6-Dihydro-6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine
47326-86-3 [RN]
6,6-Dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6,6-Diméthyl-1-[3-(2,4,5-trichlorophénoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
6,6-Dimethyl-1-[3-(2,4,5-trichlorphenoxy)propoxy]-1,6-dihydro-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
MFCD01679034
WR99210
1-(2',4',5'-Trichlorophenoxypropoxy)-1,2-dihydro-2,2-dimethyl-4,6-diamino-s-triazine
1,3,5-Triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-
More...

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

AIDS032350 [DBID]
AIDS-032350 [DBID]
BRN 0629517 [DBID]
nchembio.87-comp2 [DBID]
WR-99210 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 519.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.1±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 92.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.87
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 6.93
ACD/KOC (pH 7.4): 69.31
Polar Surface Area: 98 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 259.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  20.82
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.739E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -13.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0396
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4369  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7060  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0152
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7990
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 16.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  8.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8596 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.757E+005
      Log Koc:  5.440 

 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 = 1.284 (BCF = 19.23)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.139E+012  hours   (1.725E+011 days)
    Half-Life from Model Lake : 4.516E+013  hours   (1.882E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       7.52e-009       2.12         1000       
   Water     11              4.32e+003    1000       
   Soil      88.8            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 5.01e+003 hr




                    

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