ChemSpider 2D Image | (2,6-Dichloro-4-pyridinyl)methyl dimethylcarbamate | C9H10Cl2N2O2

(2,6-Dichloro-4-pyridinyl)methyl dimethylcarbamate

  • Molecular FormulaC9H10Cl2N2O2
  • Average mass249.094 Da
  • Monoisotopic mass248.011932 Da
  • ChemSpider ID2062006

More details:

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

(2,6-Dichlor-4-pyridinyl)methyl-dimethylcarbamat [German] [ACD/IUPAC Name]
(2,6-Dichloro-4-pyridinyl)methyl dimethylcarbamate [ACD/IUPAC Name]
Carbamic acid, N,N-dimethyl-, (2,6-dichloro-4-pyridinyl)methyl ester [ACD/Index Name]
Diméthylcarbamate de (2,6-dichloro-4-pyridinyl)méthyle [French] [ACD/IUPAC Name]
(2,6-Dichloropyridin-4-yl)methyl N,N-dimethylcarbamate
286436-11-1 [RN]
MFCD00125018 [MDL number]

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

ZINC00162967 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 353.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.6±27.9 °C
Index of Refraction: 1.551
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.75
ACD/KOC (pH 5.5): 394.75
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.75
ACD/KOC (pH 7.4): 394.75
Polar Surface Area: 42 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 183.1±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000248  (Modified Grain method)
    Subcooled liquid VP: 0.00116 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):  333.2
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  831.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.440E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -5.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1891
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9746  (months      )
   Biowin4 (Primary Survey Model) :   3.3326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1320
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3153
 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):  0.155 Pa (0.00116 mm Hg)
  Log Koa (Koawin est  ): 7.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  2.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0007 
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.00161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6782 E-12 cm3/molecule-sec
      Half-Life =     1.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1161
      Log Koc:  3.065 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.473E-009  L/mol-sec
  Kb Half-Life at pH 8: 4.910E+006  years  
  Kb Half-Life at pH 7: 4.910E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.974 (BCF = 9.412)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.096E+004  hours   (873.1 days)
    Half-Life from Model Lake : 2.287E+005  hours   (9531 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.219           26.5         1000       
   Water     21.6            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site


Advertisement