ChemSpider 2D Image | pentyl 3,5,6-trichlorosalicylate | C12H13Cl3O3

pentyl 3,5,6-trichlorosalicylate

  • Molecular FormulaC12H13Cl3O3
  • Average mass311.589 Da
  • Monoisotopic mass309.993042 Da
  • ChemSpider ID85203

More details:

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

2,3,5-Trichloro-6-hydroxybenzoate de pentyle [French] [ACD/IUPAC Name]
250-194-8 [EINECS]
30431-53-9 [RN]
Benzoic acid, 2,3,5-trichloro-6-hydroxy-, pentyl ester [ACD/Index Name]
Pentyl 2,3,5-trichloro-6-hydroxybenzoate [ACD/IUPAC Name]
pentyl 3,5,6-trichlorosalicylate
Pentyl-2,3,5-trichlor-6-hydroxybenzoat [German] [ACD/IUPAC Name]
7668-56-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 366.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 175.5±26.5 °C
Index of Refraction: 1.556
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 15871.86
ACD/KOC (pH 5.5): 24733.48
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 316.51
ACD/KOC (pH 7.4): 493.23
Polar Surface Area: 47 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 227.6±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-007  (Modified Grain method)
    Subcooled liquid VP: 8.83E-006 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):  0.1119
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-006  atm-m3/mole
   Group Method:   5.23E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.513E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -3.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4504
   Biowin2 (Non-Linear Model)     :   0.3474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4179
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5069
 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):  0.00118 Pa (8.83E-006 mm Hg)
  Log Koa (Koawin est  ): 10.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00255 
       Octanol/air (Koa) model:  0.0033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0843 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1641 E-12 cm3/molecule-sec
      Half-Life =     1.735 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6704
      Log Koc:  3.826 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.147E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.992  days   
  Kb Half-Life at pH 7:      69.917  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.906 (BCF = 8057)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      181.5  hours   (7.564 days)
    Half-Life from Model Lake :       2128  hours   (88.68 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.371           41.6         1000       
   Water     2.6             900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  65              8.1e+003     0          
     Persistence Time: 2.97e+003 hr

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