ChemSpider 2D Image | 2-Iodo-N-methylbenzamide | C8H8INO

2-Iodo-N-methylbenzamide

  • Molecular FormulaC8H8INO
  • Average mass261.060 Da
  • Monoisotopic mass260.965057 Da
  • ChemSpider ID535258

More details:

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

2-Iod-N-methylbenzamid [German] [ACD/IUPAC Name]
2-Iodo-N-methylbenzamide [ACD/IUPAC Name]
2-Iodo-N-méthylbenzamide [French] [ACD/IUPAC Name]
58084-22-3 [RN]
Benzamide, 2-iodo-N-methyl- [ACD/Index Name]
N1-methyl-2-iodobenzamide
2-IODO-N-METHYLBENZAMIDE|2-IODO-N-METHYLBENZAMIDE
MFCD00099249
N1M
N-methyl-2-iodobenzamide

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

ZINC00173184 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 342.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 160.8±23.2 °C
Index of Refraction: 1.612
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.64
ACD/KOC (pH 5.5): 260.44
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.64
ACD/KOC (pH 7.4): 260.44
Polar Surface Area: 29 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 151.9±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  193.7
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  717.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0748
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2886
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1931
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 9.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.0905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2295 E-12 cm3/molecule-sec
      Half-Life =     1.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.7
      Log Koc:  2.093 

 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 = 1.126 (BCF = 13.36)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.372E+005  hours   (3.488E+004 days)
    Half-Life from Model Lake : 9.133E+006  hours   (3.805E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00966         35.5         1000       
   Water     17.5            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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