ChemSpider 2D Image | (((5-Iodopentyl)oxy)methyl)benzene | C12H17IO

(((5-Iodopentyl)oxy)methyl)benzene

  • Molecular FormulaC12H17IO
  • Average mass304.167 Da
  • Monoisotopic mass304.032410 Da
  • ChemSpider ID8861248

More details:

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

(((5-Iodopentyl)oxy)methyl)benzene
{[(5-Iodopentyl)oxy]methyl}benzene [ACD/IUPAC Name]
{[(5-Iodopentyl)oxy]méthyl}benzène [French] [ACD/IUPAC Name]
{[(5-Iodpentyl)oxy]methyl}benzol [German] [ACD/IUPAC Name]
Benzene, [[(5-iodopentyl)oxy]methyl]- [ACD/Index Name]
1-Benzyloxy-5-iodopentane
5-benzyloxy-1-iodopentane
84885-76-7 [RN]
Benzyl 5-iodopentyl ether
MFCD22418980

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 314.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.3±3.0 kJ/mol
    Flash Point: 143.9±23.2 °C
    Index of Refraction: 1.560
    Molar Refractivity: 69.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 548.75
    ACD/KOC (pH 5.5): 3180.15
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 548.75
    ACD/KOC (pH 7.4): 3180.15
    Polar Surface Area: 9 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 213.5±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000261  (Modified Grain method)
    Subcooled liquid VP: 0.000634 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):  1.674
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-005  atm-m3/mole
   Group Method:   4.25E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.240E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -3.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3835
   Biowin2 (Non-Linear Model)     :   0.0502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0412
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4425
 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):  0.0845 Pa (0.000634 mm Hg)
  Log Koa (Koawin est  ): 7.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-005 
       Octanol/air (Koa) model:  1.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  0.000943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1215 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1109
      Log Koc:  3.045 

 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 = 2.763 (BCF = 579.6)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2404  hours   (100.2 days)
    Half-Life from Model Lake : 2.638E+004  hours   (1099 days)

 Removal In Wastewater Treatment:
    Total removal:              56.04  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.50  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       0.327           10.6         1000       
   Water     14.6            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  11              8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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