Found 153 results

Search term: MF = 'C_{16}H_{20}INO_{2}'
ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-3-iodo-4-methoxybenzamide | C16H20INO2

N-[2-(1-Cyclohexen-1-yl)ethyl]-3-iodo-4-methoxybenzamide

  • Molecular FormulaC16H20INO2
  • Average mass385.240 Da
  • Monoisotopic mass385.053864 Da
  • ChemSpider ID872988

More details:

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

Benzamide, N-[2-(1-cyclohexen-1-yl)ethyl]-3-iodo-4-methoxy- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-3-iod-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-3-iodo-4-methoxybenzamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-3-iodo-4-méthoxybenzamide [French] [ACD/IUPAC Name]
315675-64-0 [RN]
AC1LK22M
AGN-PC-0JZBYK
ARONIS021837
MFCD02020856
MolPort-000-690-365
More...

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

AN-329/14085140 [DBID]
ZINC00670846 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 468.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.1±28.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 89.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2495.80
    ACD/KOC (pH 5.5): 9404.13
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2495.80
    ACD/KOC (pH 7.4): 9404.13
    Polar Surface Area: 38 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 266.1±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.67E-007 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):  0.0601
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.117E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -8.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1476
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1906  (months      )
   Biowin4 (Primary Survey Model) :   3.4474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2871
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4212
 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):  2.23E-005 Pa (1.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  11.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6876 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6535
      Log Koc:  3.815 

 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 = 3.626 (BCF = 4230)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.176E+006  hours   (2.157E+005 days)
    Half-Life from Model Lake : 5.647E+007  hours   (2.353E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.00312         0.501        1000       
   Water     4.04            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  43.3            1.3e+004     0          
     Persistence Time: 3.82e+003 hr

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