ChemSpider 2D Image | 2-(2-Chloroethoxy)-4,6-dimethoxy-1,3,5-triazine | C7H10ClN3O3

2-(2-Chloroethoxy)-4,6-dimethoxy-1,3,5-triazine

  • Molecular FormulaC7H10ClN3O3
  • Average mass219.626 Da
  • Monoisotopic mass219.041061 Da
  • ChemSpider ID2872685

More details:

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

1,3,5-Triazine, 2-(2-chloroethoxy)-4,6-dimethoxy- [ACD/Index Name]
2-(2-Chlorethoxy)-4,6-dimethoxy-1,3,5-triazin [German] [ACD/IUPAC Name]
2-(2-Chloroethoxy)-4,6-dimethoxy-1,3,5-triazine [ACD/IUPAC Name]
2-(2-Chloroéthoxy)-4,6-diméthoxy-1,3,5-triazine [French] [ACD/IUPAC Name]

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

A2306/0097237 [DBID]
EU-0019064 [DBID]
ZINC03671759 [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: 342.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 161.0±28.4 °C
Index of Refraction: 1.504
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.67
ACD/KOC (pH 5.5): 104.89
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.67
ACD/KOC (pH 7.4): 104.90
Polar Surface Area: 66 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 169.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000147  (Modified Grain method)
    Subcooled liquid VP: 0.000941 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):  37.35
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30670 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -5.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9369
   Biowin2 (Non-Linear Model)     :   0.2803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1204  (months      )
   Biowin4 (Primary Survey Model) :   3.6041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8620
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1701
 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):  0.125 Pa (0.000941 mm Hg)
  Log Koa (Koawin est  ): 8.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-005 
       Octanol/air (Koa) model:  0.0002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000863 
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.0157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0496 E-12 cm3/molecule-sec
      Half-Life =     2.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.9
      Log Koc:  2.198 

 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 = 1.655 (BCF = 45.16)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9784  hours   (407.7 days)
    Half-Life from Model Lake : 1.069E+005  hours   (4452 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.277           50.8         1000       
   Water     11              1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.876           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement