ChemSpider 2D Image | Dichlorprop | C9H8Cl2O3

Dichlorprop

  • Molecular FormulaC9H8Cl2O3
  • Average mass235.064 Da
  • Monoisotopic mass233.985046 Da
  • ChemSpider ID8120

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

(±)-2-(2,4-Dichlorophenoxy)propanoic acid
(±)-2,4-DP
120-36-5 [RN]
2-(2,4-Dichloor-fenoxy)-propionzuur [Dutch]
2-(2,4-Dichlorophenoxy)propanoic acid [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)propansäure [German] [ACD/IUPAC Name]
2,4-Dichlorophenoxypropionic acid
204-390-5 [EINECS]
Acide 2-(2,4-dichlorophénoxy)propanoïque [French] [ACD/IUPAC Name]
Acido 2-(2,4-dicloro-fenossi)-propionico [Italian]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

261874_ALDRICH [DBID]
45436_RIEDEL [DBID]
45846_RIEDEL [DBID]
AF 302 [DBID]
BRN 2213812 [DBID]
C11020 [DBID]
Caswell No. 320 [DBID]
CCRIS 1468 [DBID]
CCRIS 4693 [DBID]
EPA Pesticide Chemical Code 031401 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 348.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 164.5±23.7 °C
Index of Refraction: 1.561
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.91
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 165.4±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) =  3.03
    Log Kow (Exper. database match) =  3.43
       Exper. Ref:  Ilchmann,A et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-005  (Modified Grain method)
    MP  (exp database):  122 deg C
    VP  (exp database):  4.65E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 4.23E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  83.5
       log Kow used: 3.43 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  350 mg/L (20 deg C)
        Exper. Ref:  WORTHING,CR & WALKER,SB (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  351.81 mg/L
    Wat Sol (Exper. database match) =  350.00
       Exper. Ref:  WORTHING,CR & WALKER,SB (1987)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (exp database)
  Log Kaw used:  -6.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4754
   Biowin2 (Non-Linear Model)     :   0.1871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3759
   Biowin6 (MITI Non-Linear Model):   0.1233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1354
 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):  0.000564 Pa (4.23E-006 mm Hg)
  Log Koa (Koawin est  ): 9.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00532 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.299 
       Octanol/air (Koa) model:  0.0958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3959 E-12 cm3/molecule-sec
      Half-Life =     0.939 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.63
      Log Koc:  1.687 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.43 (expkow database)

 Volatilization from Water:
    Henry LC:  1.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.358E+004  hours   (3066 days)
    Half-Life from Model Lake : 8.028E+005  hours   (3.345E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0802          22.5         1000       
   Water     12.4            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.761           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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