ChemSpider 2D Image | 4-(2-Iodoethyl)-1,2-dimethoxybenzene | C10H13IO2

4-(2-Iodoethyl)-1,2-dimethoxybenzene

  • Molecular FormulaC10H13IO2
  • Average mass292.113 Da
  • Monoisotopic mass291.996002 Da
  • ChemSpider ID518988

More details:

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

4-(2-Iodethyl)-1,2-dimethoxybenzol [German] [ACD/IUPAC Name]
4-(2-Iodoethyl)-1,2-dimethoxybenzene [ACD/IUPAC Name]
4-(2-Iodoéthyl)-1,2-diméthoxybenzène [French] [ACD/IUPAC Name]
Benzene, 4-(2-iodoethyl)-1,2-dimethoxy- [ACD/Index Name]
2-(3,4-dimethoxyphenyl)-1-iodoethane
64728-23-0 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 310.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 141.7±25.1 °C
Index of Refraction: 1.571
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.33
ACD/KOC (pH 5.5): 982.38
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.33
ACD/KOC (pH 7.4): 982.38
Polar Surface Area: 18 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 189.1±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000436  (Modified Grain method)
    Subcooled liquid VP: 0.00129 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):  15.91
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-006  atm-m3/mole
   Group Method:   1.02E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -4.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9270
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2527
   Biowin6 (MITI Non-Linear Model):   0.0719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6509
 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):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 7.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  7.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.000628 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9188 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494
      Log Koc:  2.694 

 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 = 1.945 (BCF = 88.06)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.55  hours
    Half-Life from Model Lake :      269.4  hours   (11.22 days)

 Removal In Wastewater Treatment:
    Total removal:              15.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.09  percent
    Total to Air:                4.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.328           5.25         1000       
   Water     14.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.874           8.1e+003     0          
     Persistence Time: 958 hr

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