ChemSpider 2D Image | Dodecyl 4-iodobenzoate | C19H29IO2

Dodecyl 4-iodobenzoate

  • Molecular FormulaC19H29IO2
  • Average mass416.337 Da
  • Monoisotopic mass416.121216 Da
  • ChemSpider ID291319

More details:

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

4-Iodobenzoate de dodécyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-iodo-, dodecyl ester [ACD/Index Name]
Dodecyl 4-iodobenzoate [ACD/IUPAC Name]
Dodecyl-4-iodbenzoat [German] [ACD/IUPAC Name]

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

NSC309833 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 437.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.2±24.0 °C
Index of Refraction: 1.528
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 9.24
ACD/LogD (pH 5.5): 8.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1218510.50
ACD/LogD (pH 7.4): 8.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1218510.50
Polar Surface Area: 26 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 331.0±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) =  8.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-007  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  0.0001633
       log Kow used: 8.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00032399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-004  atm-m3/mole
   Group Method:   2.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.226E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.40  (KowWin est)
  Log Kaw used:  -2.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0733
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0101
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5148
 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):  0.000551 Pa (4.13E-006 mm Hg)
  Log Koa (Koawin est  ): 10.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00545 
       Octanol/air (Koa) model:  0.00828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.164 
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  0.398 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2872 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.055E+005
      Log Koc:  5.023 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.940E-002  L/mol-sec
  Kb Half-Life at pH 8:     203.602  days   
  Kb Half-Life at pH 7:       5.574  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.395 (BCF = 24.86)
       log Kow used: 8.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.958  hours
    Half-Life from Model Lake :        247  hours   (10.29 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.175           15.8         1000       
   Water     1.87            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 3.2e+003 hr

Click to predict properties on the Chemicalize site


Advertisement