ChemSpider 2D Image | delachlor | C15H22ClNO2

delachlor

  • Molecular FormulaC15H22ClNO2
  • Average mass283.794 Da
  • Monoisotopic mass283.133911 Da
  • ChemSpider ID29961

More details:

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

2',6'-Acetoxylidide, 2-chloro-N-(isobutoxymethyl)-
24353-58-0 [RN]
2-Chlor-N-(2,6-dimethylphenyl)-N-(isobutoxymethyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(2,6-dimethylphenyl)-N-(isobutoxymethyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2,6-diméthylphényl)-N-(isobutoxyméthyl)acétamide [French] [ACD/IUPAC Name]
2-chloro-N-(2,6-dimethylphenyl)-N-[(2-methylpropoxy)methyl]acetamide
2-Chloro-N-(isobutoxymethyl)acet-2',6'-xylidide
Acetamide, 2-chloro-N-(2,6-dimethylphenyl)-N-[(2-methylpropoxy)methyl]- [ACD/Index Name]
delachlor [ISO]
Delachlore [French]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4480418 [DBID]
Caswell No. 278AA [DBID]
CP 52223 [DBID]
CP-53619 [DBID]
EPA Pesticide Chemical Code 278200 [DBID]
NSC 221681 [DBID]
NSC221681 [DBID]
SP-52223 [DBID]
SR-52223 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 388.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 188.7±27.9 °C
Index of Refraction: 1.533
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.14
ACD/KOC (pH 5.5): 1449.76
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.15
ACD/KOC (pH 7.4): 1449.86
Polar Surface Area: 30 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 39.0±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) =  3.79

 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):  2.17E-005  (Modified Grain method)
    MP  (exp database):  <25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.919
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.085E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -5.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.707
      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)    :   0.2030
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2806
 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):  0.00289 Pa (2.17E-005 mm Hg)
  Log Koa (Koawin est  ): 9.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.00125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0361 
       Mackay model           :  0.0766 
       Octanol/air (Koa) model:  0.0909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6885 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.3
      Log Koc:  2.415 

 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 = 2.215 (BCF = 163.9)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.332E+004  hours   (1388 days)
    Half-Life from Model Lake : 3.637E+005  hours   (1.515E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.48  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0652          4.53         1000       
   Water     11.4            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  2.04            1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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