ChemSpider 2D Image | (4E)-7-Decyl-4-[(3,5-dichloro-4-hydroxyphenyl)imino]-2-methyl-1(4H)-naphthalenone | C27H31Cl2NO2

(4E)-7-Decyl-4-[(3,5-dichloro-4-hydroxyphenyl)imino]-2-methyl-1(4H)-naphthalenone

  • Molecular FormulaC27H31Cl2NO2
  • Average mass472.447 Da
  • Monoisotopic mass471.173187 Da
  • ChemSpider ID111725
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-7-Decyl-4-[(3,5-dichlor-4-hydroxyphenyl)imino]-2-methyl-1(4H)-naphthalinon [German] [ACD/IUPAC Name]
(4E)-7-Décyl-4-[(3,5-dichloro-4-hydroxyphényl)imino]-2-méthyl-1(4H)-naphtalénone [French] [ACD/IUPAC Name]
(4E)-7-Decyl-4-[(3,5-dichloro-4-hydroxyphenyl)imino]-2-methyl-1(4H)-naphthalenone [ACD/IUPAC Name]
1(4H)-Naphthalenone, 7-decyl-4-[(3,5-dichloro-4-hydroxyphenyl)imino]-2-methyl-, (4E)- [ACD/Index Name]
2,5-Cyclohexadien-1-one, 2,6-dichloro-4-((6-decyl-4-hydroxy-3-methyl-1-naphthalenyl)imino)-
7-(n-Decyl)-2-methyl-4-(3',5'-dichlorophen-4'-one)indonaphthal-1-ol
95576-32-2 [RN]
Medpin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 304.1±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 132.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 10.14
ACD/LogD (pH 5.5): 10.11
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6089079.00
ACD/LogD (pH 7.4): 8.65
ACD/BCF (pH 7.4): 873176.50
ACD/KOC (pH 7.4): 209575.75
Polar Surface Area: 50 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 397.5±7.0 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) =  10.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-013  (Modified Grain method)
    Subcooled liquid VP: 3.72E-011 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):  5.879e-006
       log Kow used: 10.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8259e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.35  (KowWin est)
  Log Kaw used:  -8.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4435
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9993  (months      )
   Biowin4 (Primary Survey Model) :   3.0534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1114
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2210
 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):  4.96E-009 Pa (3.72E-011 mm Hg)
  Log Koa (Koawin est  ): 18.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  605 
       Octanol/air (Koa) model:  2.16E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2363 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.661 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.67E+007
      Log Koc:  7.565 

 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: 10.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.046E+007  hours   (8.525E+005 days)
    Half-Life from Model Lake : 2.232E+008  hours   (9.3E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0339          4.36         1000       
   Water     1.35            1.44e+003    1000       
   Soil      32.1            2.88e+003    1000       
   Sediment  66.6            1.3e+004     0          
     Persistence Time: 4.92e+003 hr




                    

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