ChemSpider 2D Image | 2,4-D-isoctyl | C16H22Cl2O3

2,4-D-isoctyl

  • Molecular FormulaC16H22Cl2O3
  • Average mass333.250 Da
  • Monoisotopic mass332.094604 Da
  • ChemSpider ID23076

More details:






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

(2,4-Dichlorophénoxy)acétate de 6-méthylheptyle [French] [ACD/IUPAC Name]
(2,4-Dichlorophenoxy)acetic acid, isooctyl ester
2,4-D isooctyl ester
2,4-D-isoctyl
246-704-3 [EINECS]
25168-26-7 [RN]
6-Methylheptyl (2,4-dichlorophenoxy)acetate [ACD/IUPAC Name]
6-Methylheptyl-(2,4-dichlorphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, (2,4-dichlorophenoxy)-, isooctyl ester
Acetic acid, 2-(2,4-dichlorophenoxy)-, 6-methylheptyl ester [ACD/Index Name]
More...

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

M7GLT14C7B [DBID]
UNII:M7GLT14C7B [DBID]
UNII-M7GLT14C7B [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 396.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 137.0±22.7 °C
Index of Refraction: 1.506
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28167.61
ACD/KOC (pH 5.5): 53298.57
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28167.61
ACD/KOC (pH 7.4): 53298.57
Polar Surface Area: 36 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 289.8±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-006  (Modified Grain method)
    Subcooled liquid VP: 4.13E-005 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):  0.03468
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-005  atm-m3/mole
   Group Method:   2.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.778E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -3.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5301
   Biowin2 (Non-Linear Model)     :   0.6395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1316  (months      )
   Biowin4 (Primary Survey Model) :   3.3423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5433
   Biowin6 (MITI Non-Linear Model):   0.2915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0739
 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):  0.00551 Pa (4.13E-005 mm Hg)
  Log Koa (Koawin est  ): 9.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000545 
       Octanol/air (Koa) model:  0.000522 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0418 
       Octanol/air (Koa) model:  0.0401 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8104 E-12 cm3/molecule-sec
      Half-Life =     0.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9576
      Log Koc:  3.981 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.569E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.248  days   
  Kb Half-Life at pH 7:      22.479  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.126 (BCF = 1.337e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      51.81  hours   (2.159 days)
    Half-Life from Model Lake :      718.2  hours   (29.93 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.23  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       0.173           18.6         1000       
   Water     2.31            1.44e+003    1000       
   Soil      34.4            2.88e+003    1000       
   Sediment  63.1            1.3e+004     0          
     Persistence Time: 4.08e+003 hr




                    

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