ChemSpider 2D Image | metolachlor [ANSI, WSSA] | C15H22ClNO2

metolachlor [ANSI, WSSA]

  • Molecular FormulaC15H22ClNO2
  • Average mass283.794 Da
  • Monoisotopic mass283.133911 Da
  • ChemSpider ID4025

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

metolachlor [ANSI, WSSA] [BSI] [ISO]
257-060-8 [EINECS]
2-Chlor-N-(2-ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-6'-ethyl-N-(2-methoxy-1-methylethyl)acet-o-toluidide [ACD/IUPAC Name]
2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2-éthyl-6-méthylphényl)-N-(1-méthoxy-2-propanyl)acétamide [French] [ACD/IUPAC Name]
2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide
2R C1 BNV1GY1&1O1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CGA 24705 [DBID]
01UCU472ZD [DBID]
BRN 2743537 [DBID]
C10953 [DBID]
Caswell No. 188DD [DBID]
CGA-24705 [DBID]
DivK1c_006530 [DBID]
EPA Pesticide Chemical Code 108801 [DBID]
HSDB 6706 [DBID]
KBio1_001474 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 406.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 199.8±28.7 °C
Index of Refraction: 1.533
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.59
ACD/KOC (pH 5.5): 1337.24
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 163.61
ACD/KOC (pH 7.4): 1337.36
Polar Surface Area: 30 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 257.8±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) =  3.24
    Log Kow (Exper. database match) =  3.13
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  WSSA (1998)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00505  (Modified Grain method)
    MP  (exp database):  -40 deg C
    BP  (exp database):  282 deg C
    VP  (exp database):  3.14E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.86
       log Kow used: 2.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  530 mg/L (20 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL. (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.63 mg/L
    Wat Sol (Exper. database match) =  530.00
       Exper. Ref:  WAUCHOPE,RD ET AL. (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.00E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.708E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (exp database)
  Log Kaw used:  -6.434  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4732
   Biowin2 (Non-Linear Model)     :   0.0789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1862  (months      )
   Biowin4 (Primary Survey Model) :   3.3963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0568
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1361
 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):  0.00419 Pa (3.14E-005 mm Hg)
  Log Koa (Koawin est  ): 9.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000717 
       Octanol/air (Koa) model:  0.00053 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0252 
       Mackay model           :  0.0542 
       Octanol/air (Koa) model:  0.0407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8910 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  291.6
      Log Koc:  2.465 

 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 = 1.533 (BCF = 34.12)
       log Kow used: 2.90 (expkow database)

 Volatilization from Water:
    Henry LC:  9E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.096E+005  hours   (4566 days)
    Half-Life from Model Lake : 1.196E+006  hours   (4.982E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.93  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.0348          4.59         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.251           1.3e+004     0          
     Persistence Time: 2.21e+003 hr




                    

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