ChemSpider 2D Image | itanoxone | C17H13ClO3

itanoxone

  • Molecular FormulaC17H13ClO3
  • Average mass300.736 Da
  • Monoisotopic mass300.055328 Da
  • ChemSpider ID38917

More details:

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

[1,1'-Biphenyl]-4-butanoic acid, 2'-chloro-α-methylene-γ-oxo- [ACD/Index Name]
1I364Q5595
2'-Chloro-a-methylene-g-oxo-(1,1'-biphenyl)-4-butanoic acid
4-(2'-Chlor-4-biphenylyl)-2-methylen-4-oxobutansäure [German] [ACD/IUPAC Name]
4-(2'-Chloro-4-biphenylyl)-2-methylene-4-oxobutanoic acid [ACD/IUPAC Name]
4-(2'-Chlorobiphenyl-4-yl)-2-methylene-4-oxobutanoic acid
4-(2'-chlorobiphenyl-4-yl)-2-methylidene-4-oxobutanoic acid
58182-63-1 [RN]
Acide 4-(2'-chloro-4-biphénylyl)-2-méthylène-4-oxobutanoïque [French] [ACD/IUPAC Name]
itanoxone [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4596 [DBID]
BRN 2138480 [DBID]
F 1379 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 514.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 264.9±28.7 °C
Index of Refraction: 1.597
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 11.74
ACD/KOC (pH 5.5): 64.90
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.46
Polar Surface Area: 54 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 237.2±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) =  4.24
    Log Kow (Exper. database match) =  3.32
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  44.11
       log Kow used: 3.32 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0019 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.689E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (exp database)
  Log Kaw used:  -9.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5015
   Biowin2 (Non-Linear Model)     :   0.0436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2500
   Biowin6 (MITI Non-Linear Model):   0.0493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6558
 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):  6.23E-005 Pa (4.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0482 
       Octanol/air (Koa) model:  3.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4746 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.711 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  859.6
      Log Koc:  2.934 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.32 (expkow database)

 Volatilization from Water:
    Henry LC:  3.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.96E+008  hours   (1.233E+007 days)
    Half-Life from Model Lake : 3.229E+009  hours   (1.346E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       8.58e-005       7.76         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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