ChemSpider 2D Image | N-Butyl-2-iodobenzamide | C11H14INO

N-Butyl-2-iodobenzamide

  • Molecular FormulaC11H14INO
  • Average mass303.139 Da
  • Monoisotopic mass303.011993 Da
  • ChemSpider ID535108

More details:

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

Benzamide, N-butyl-2-iodo- [ACD/Index Name]
N-Butyl-2-iodbenzamid [German] [ACD/IUPAC Name]
N-Butyl-2-iodobenzamide [ACD/IUPAC Name]
N-Butyl-2-iodobenzamide [French] [ACD/IUPAC Name]
97010-04-3 [RN]
MFCD00958652
N-butyl(2-iodophenyl)carboxamide
n-Butyl-2-iodo-benzamide
N-BUTYL-2-IODOBENZAMIDE|N-BUTYL-2-IODOBENZAMIDE

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

BAS 00784800 [DBID]
ZINC02910095 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 376.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.6±23.2 °C
Index of Refraction: 1.576
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.81
ACD/KOC (pH 5.5): 1151.89
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.81
ACD/KOC (pH 7.4): 1151.89
Polar Surface Area: 29 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 201.4±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-007  (Modified Grain method)
    Subcooled liquid VP: 1.48E-005 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):  6.131
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.415E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -6.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1632
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7578  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2656
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4328
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 10.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1112 E-12 cm3/molecule-sec
      Half-Life =     0.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  776.4
      Log Koc:  2.890 

 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 = 2.260 (BCF = 182.1)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.861E+005  hours   (1.609E+004 days)
    Half-Life from Model Lake : 4.212E+006  hours   (1.755E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.0197          18.2         1000       
   Water     11.3            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.84            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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