ChemSpider 2D Image | (6Z)-6-({[(2S)-1-Hydroxy-3,3-dimethyl-2-butanyl]amino}methylene)-2,4-diiodo-2,4-cyclohexadien-1-one | C13H17I2NO2

(6Z)-6-({[(2S)-1-Hydroxy-3,3-dimethyl-2-butanyl]amino}methylene)-2,4-diiodo-2,4-cyclohexadien-1-one

  • Molecular FormulaC13H17I2NO2
  • Average mass473.089 Da
  • Monoisotopic mass472.934845 Da
  • ChemSpider ID9526880
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(6Z)-6-({[(2S)-1-Hydroxy-3,3-dimethyl-2-butanyl]amino}methylen)-2,4-diiod-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(6Z)-6-({[(2S)-1-Hydroxy-3,3-dimethyl-2-butanyl]amino}methylene)-2,4-diiodo-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
(6Z)-6-({[(2S)-1-Hydroxy-3,3-diméthyl-2-butanyl]amino}méthylène)-2,4-diiodo-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,4-Cyclohexadien-1-one, 6-[[[(1S)-1-(hydroxymethyl)-2,2-dimethylpropyl]amino]methylene]-2,4-diiodo-, (6Z)- [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 397.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.9±6.0 kJ/mol
Flash Point: 194.2±27.9 °C
Index of Refraction: 1.652
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.71
ACD/KOC (pH 5.5): 1326.02
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.79
ACD/KOC (pH 7.4): 1326.72
Polar Surface Area: 49 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 247.2±5.0 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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    Subcooled liquid VP: 5.03E-009 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):  48.85
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  664.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -12.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6578
   Biowin2 (Non-Linear Model)     :   0.0251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1035  (months      )
   Biowin4 (Primary Survey Model) :   3.1622  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2970
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1791
 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):  6.71E-007 Pa (5.03E-009 mm Hg)
  Log Koa (Koawin est  ): 15.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47 
       Octanol/air (Koa) model:  344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7468 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.137900 E-17 cm3/molecule-sec
      Half-Life =     8.310 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.06
      Log Koc:  1.996 

 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 = 1.415 (BCF = 26.01)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.299E+011  hours   (5.414E+009 days)
    Half-Life from Model Lake : 1.418E+012  hours   (5.907E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       1.13e-005       2.23         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

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