ChemSpider 2D Image | 3-Iodo-4-methyl-N-(tetrahydro-2-furanylmethyl)benzamide | C13H16INO2

3-Iodo-4-methyl-N-(tetrahydro-2-furanylmethyl)benzamide

  • Molecular FormulaC13H16INO2
  • Average mass345.176 Da
  • Monoisotopic mass345.022552 Da
  • ChemSpider ID2213133

More details:






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

3-Iod-4-methyl-N-(tetrahydro-2-furanylmethyl)benzamid [German] [ACD/IUPAC Name]
3-Iodo-4-methyl-N-(tetrahydro-2-furanylmethyl)benzamide [ACD/IUPAC Name]
3-Iodo-4-méthyl-N-(tétrahydro-2-furanylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-iodo-4-methyl-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
(3-iodo-4-methylphenyl)-N-(oxolan-2-ylmethyl)carboxamide
3-iodo-4-methyl-N-((tetrahydrofuran-2-yl)methyl)benzamide
3-iodo-4-methyl-N-(tetrahydrofuran-2-ylmethyl)benzamide

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

AN-329/41437626 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 429.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.3±25.9 °C
Index of Refraction: 1.591
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.32
ACD/KOC (pH 5.5): 962.41
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.32
ACD/KOC (pH 7.4): 962.41
Polar Surface Area: 38 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 223.9±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  7.639
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.271E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -10.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2579
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3835
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9417
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 13.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  8.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3000 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  237.8
      Log Koc:  2.376 

 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 = 1.949 (BCF = 88.94)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.755E+008  hours   (2.398E+007 days)
    Half-Life from Model Lake : 6.279E+009  hours   (2.616E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       2.48e-005       8.2          1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.736           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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