ChemSpider 2D Image | MCPA-isooctyl | C17H25ClO3

MCPA-isooctyl

  • Molecular FormulaC17H25ClO3
  • Average mass312.832 Da
  • Monoisotopic mass312.149231 Da
  • ChemSpider ID30942

More details:

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

(4-Chloro-2-méthylphénoxy)acétate de 6-méthylheptyle [French] [ACD/IUPAC Name]
247-775-3 [EINECS]
26544-20-7 [RN]
6-Methylheptyl (4-chloro-2-methylphenoxy)acetate [ACD/IUPAC Name]
6-Methylheptyl-(4-chlor-2-methylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-chloro-2-methylphenoxy)-, 6-methylheptyl ester [ACD/Index Name]
MCPA-isooctyl
((4-Chloro-o-tolyl)oxy)acetic acid isooctyl ester
(2-Methyl-4-chlorophenoxy)acetic acid, isooctyl ester
(4-Chloro-2-methylphenoxy)acetic acid isooctyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:ZLQ3JF4KCB [DBID]
ZLQ3JF4KCB [DBID]
Caswell No. 557I [DBID]
EPA Pesticide Chemical Code 030563 [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: 387.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 131.1±22.7 °C
Index of Refraction: 1.497
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14706.48
ACD/KOC (pH 5.5): 33472.65
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14706.48
ACD/KOC (pH 7.4): 33472.65
Polar Surface Area: 36 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 294.1±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) =  6.17
    Log Kow (Exper. database match) =  6.70
       Exper. Ref:  Krawchuk,BP & Webster,GRB (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-006  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  0.01959
       log Kow used: 6.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-005  atm-m3/mole
   Group Method:   3.54E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (exp database)
  Log Kaw used:  -2.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7770
   Biowin2 (Non-Linear Model)     :   0.9694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6393
   Biowin6 (MITI Non-Linear Model):   0.5567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0434
 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):  0.00815 Pa (6.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000368 
       Octanol/air (Koa) model:  0.000944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0286 
       Octanol/air (Koa) model:  0.0702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8099 E-12 cm3/molecule-sec
      Half-Life =     0.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0209 (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 = 4.459 (BCF = 2.877e+004)
       log Kow used: 6.70 (expkow database)

 Volatilization from Water:
    Henry LC:  3.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.27  hours   (1.428 days)
    Half-Life from Model Lake :      522.1  hours   (21.76 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.18            13           1000       
   Water     2.38            900          1000       
   Soil      29.9            1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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