ChemSpider 2D Image | N,N-Diethyl-4-iodobenzamide | C11H14INO

N,N-Diethyl-4-iodobenzamide

  • Molecular FormulaC11H14INO
  • Average mass303.139 Da
  • Monoisotopic mass303.011993 Da
  • ChemSpider ID764213

More details:

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

77350-52-8 [RN]
Benzamide, N,N-diethyl-4-iodo- [ACD/Index Name]
N,N-Diethyl-4-iodbenzamid [German] [ACD/IUPAC Name]
N,N-Diethyl-4-iodobenzamide [ACD/IUPAC Name]
N,N-Diéthyl-4-iodobenzamide [French] [ACD/IUPAC Name]
[3-(1,3-benzodioxol-5-yl)isoxazol-5-yl]methanol;(3-(Benzo[d][1,3]dioxol-5-yl)isoxazol-5-yl)methanol
1261759-41-4 [RN]
MFCD02217872
N,N-Diethyl-4-iodo-benzamide

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

AG-670/15546236 [DBID]
ZINC00443490 [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: 364.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.2±23.2 °C
    Index of Refraction: 1.583
    Molar Refractivity: 66.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.29
    ACD/KOC (pH 5.5): 948.83
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.29
    ACD/KOC (pH 7.4): 948.83
    Polar Surface Area: 20 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 199.8±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  41.03
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.925E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -6.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0548
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3146
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2207
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 9.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.0771 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1653 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  536.6
      Log Koc:  2.730 

 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 = 1.516 (BCF = 32.8)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.338E+005  hours   (9742 days)
    Half-Life from Model Lake : 2.551E+006  hours   (1.063E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.0315          10.6         1000       
   Water     13.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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