ChemSpider 2D Image | {[2-(Iodomethyl)butoxy]methyl}benzene | C12H17IO

{[2-(Iodomethyl)butoxy]methyl}benzene

  • Molecular FormulaC12H17IO
  • Average mass304.167 Da
  • Monoisotopic mass304.032410 Da
  • ChemSpider ID9476134

More details:

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

{[2-(Iodmethyl)butoxy]methyl}benzol [German] [ACD/IUPAC Name]
{[2-(Iodomethyl)butoxy]methyl}benzene [ACD/IUPAC Name]
{[2-(Iodométhyl)butoxy]méthyl}benzène [French] [ACD/IUPAC Name]
Benzene, [[2-(iodomethyl)butoxy]methyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 308.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 140.1±23.2 °C
Index of Refraction: 1.559
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 672.39
ACD/KOC (pH 5.5): 3678.01
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 672.39
ACD/KOC (pH 7.4): 3678.01
Polar Surface Area: 9 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 213.8±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000505  (Modified Grain method)
    Subcooled liquid VP: 0.000984 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):  1.934
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1577 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:   5.11E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -3.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.602
      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)    :  -0.1079
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1451
 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):  0.131 Pa (0.000984 mm Hg)
  Log Koa (Koawin est  ): 7.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-005 
       Octanol/air (Koa) model:  9.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000825 
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.000785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3170 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1020
      Log Koc:  3.009 

 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 = 2.707 (BCF = 508.8)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2000  hours   (83.33 days)
    Half-Life from Model Lake : 2.196E+004  hours   (915.2 days)

 Removal In Wastewater Treatment:
    Total removal:              51.77  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.349           11           1000       
   Water     15.1            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  9.43            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

Click to predict properties on the Chemicalize site


Advertisement