ChemSpider 2D Image | SR11254 | C26H27NO3

SR11254

  • Molecular FormulaC26H27NO3
  • Average mass401.497 Da
  • Monoisotopic mass401.199097 Da
  • ChemSpider ID8062976
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Naphthalenecarboxylic acid, 6-[(Z)-(hydroxyimino)(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)methyl]- [ACD/Index Name]
6-[(Z)-(Hydroxyimino)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)methyl]-2-naphthoic acid [ACD/IUPAC Name]
6-[(Z)-(Hydroxyimino)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalinyl)methyl]-2-naphthoesäure [German] [ACD/IUPAC Name]
6-[(Z)-(hydroxyimino)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
Acide 6-[(Z)-(hydroxyimino)(5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-naphtalényl)méthyl]-2-naphtoïque [French] [ACD/IUPAC Name]
SR11254
6-[(1Z)-(hydroxyimino)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
6-[(1Z)-(hydroxyimino)(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
6-[[(E)-hydroxyimino]-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-naphthalene-2-carboxylic acid
6-[Hydroxyimino-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-naphthalene-2-carboxylic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 578.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 303.8±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 118.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.86
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 7009.42
ACD/KOC (pH 5.5): 7785.43
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 219.85
ACD/KOC (pH 7.4): 244.19
Polar Surface Area: 70 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 340.6±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) =  8.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-015  (Modified Grain method)
    Subcooled liquid VP: 7.74E-013 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):  0.0002683
       log Kow used: 8.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4852e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.671E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.25  (KowWin est)
  Log Kaw used:  -9.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3654
   Biowin2 (Non-Linear Model)     :   0.0237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9755  (months      )
   Biowin4 (Primary Survey Model) :   2.9693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1388
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9183
 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):  1.03E-010 Pa (7.74E-013 mm Hg)
  Log Koa (Koawin est  ): 17.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+004 
       Octanol/air (Koa) model:  2.45E+005 
   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 = 231.9260 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   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    :  1.456E+006
      Log Koc:  6.163 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.691E+008  hours   (1.121E+007 days)
    Half-Life from Model Lake : 2.935E+009  hours   (1.223E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0102          1.06         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.74e+003 hr




                    

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