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ChemSpider 2D Image | 2-Iodo-1-hexadecanol | C16H33IO

2-Iodo-1-hexadecanol

  • Molecular FormulaC16H33IO
  • Average mass368.337 Da
  • Monoisotopic mass368.157593 Da
  • ChemSpider ID117343

More details:

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

1-Hexadecanol, 2-iodo- [ACD/Index Name]
2-Iod-1-hexadecanol [German] [ACD/IUPAC Name]
2-Iodo-1-hexadecanol [ACD/IUPAC Name]
2-Iodo-1-hexadécanol [French] [ACD/IUPAC Name]
2-Iodohexadecan-1-ol
153657-85-3 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 386.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.5±6.0 kJ/mol
Flash Point: 187.6±23.2 °C
Index of Refraction: 1.498
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.86
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 244561.53
ACD/KOC (pH 5.5): 250370.38
ACD/LogD (pH 7.4): 7.39
ACD/BCF (pH 7.4): 244561.53
ACD/KOC (pH 7.4): 250370.38
Polar Surface Area: 20 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 309.4±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 7.58E-007 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):  0.007158
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-005  atm-m3/mole
   Group Method:   1.17E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.599E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8393
   Biowin2 (Non-Linear Model)     :   0.6769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8435  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4190
   Biowin6 (MITI Non-Linear Model):   0.2366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7696
 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):  0.000101 Pa (7.58E-007 mm Hg)
  Log Koa (Koawin est  ): 10.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  0.0112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.517 
       Mackay model           :  0.704 
       Octanol/air (Koa) model:  0.472 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8966 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6131
      Log Koc:  3.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.736 (BCF = 544.3)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:         98  hours   (4.083 days)
    Half-Life from Model Lake :       1230  hours   (51.25 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.309           12.3         1000       
   Water     3.75            360          1000       
   Soil      31.3            720          1000       
   Sediment  64.7            3.24e+003    0          
     Persistence Time: 1.3e+003 hr

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