ChemSpider 2D Image | 1996617 | C14H18Cl2O4

1996617

  • Molecular FormulaC14H18Cl2O4
  • Average mass321.196 Da
  • Monoisotopic mass320.058228 Da
  • ChemSpider ID15203

More details:






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

(2,4-Dichlorophénoxy)acétate de 2-butoxyéthyle [French] [ACD/IUPAC Name]
1929-73-3 [RN]
1996617
2,4-D butylglycol ester
2,4-D-butotyl
2,4-Dichlorophenoxyacetic acid butylglycol ester
217-680-1 [EINECS]
2-Butoxyethyl (2,4-dichlorophenoxy)acetate [ACD/IUPAC Name]
2-Butoxyethyl 2,4-dichlorophenoxyacetate
2-Butoxyethyl-(2,4-dichlorphenoxy)acetat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

34315_RIEDEL [DBID]
BRN 1996617 [DBID]
Caswell No. 315AI [DBID]
EPA Pesticide Chemical Code 030053 [DBID]
HSDB 6307 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 409.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 152.9±24.9 °C
Index of Refraction: 1.511
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 806.45
ACD/KOC (pH 5.5): 4189.19
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 806.45
ACD/KOC (pH 7.4): 4189.19
Polar Surface Area: 45 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 262.7±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-006  (Modified Grain method)
    BP  (exp database):  156-162 @ 1 mm Hg deg C
    VP  (exp database):  4.50E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 4.35E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.89
       log Kow used: 4.10 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  12 mg/L (25 deg C)
        Exper. Ref:  BOSCH,SJ (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5485 mg/L
    Wat Sol (Exper. database match) =  12.00
       Exper. Ref:  BOSCH,SJ (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-007  atm-m3/mole
   Group Method:   1.25E-007  atm-m3/mole
   Exper Database: 1.59E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.736E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -5.187  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2969
   Biowin2 (Non-Linear Model)     :   0.3013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6309
   Biowin6 (MITI Non-Linear Model):   0.3620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4035
 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):  0.0058 Pa (4.35E-005 mm Hg)
  Log Koa (Koawin est  ): 9.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  0.000475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  0.0366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7900 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  337
      Log Koc:  2.528 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.160E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.018  hours  
  Kb Half-Life at pH 7:       8.758  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.459 (BCF = 287.6)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       6601  hours   (275.1 days)
    Half-Life from Model Lake : 7.216E+004  hours   (3007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.84  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.284           10.4         1000       
   Water     15.2            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  4.54            8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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