ChemSpider 2D Image | 4-[6,7-Diethoxy-2,3-bis(hydroxymethyl)-1-naphthyl]-1-(2-methoxyethyl)-2(1H)-pyridinone | C24H29NO6

4-[6,7-Diethoxy-2,3-bis(hydroxymethyl)-1-naphthyl]-1-(2-methoxyethyl)-2(1H)-pyridinone

  • Molecular FormulaC24H29NO6
  • Average mass427.490 Da
  • Monoisotopic mass427.199493 Da
  • ChemSpider ID154924

More details:

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

2(1H)-Pyridinone, 4-[6,7-diethoxy-2,3-bis(hydroxymethyl)-1-naphthalenyl]-1-(2-methoxyethyl)- [ACD/Index Name]
4-[6,7-Diethoxy-2,3-bis(hydroxymethyl)-1-naphthyl]-1-(2-methoxyethyl)-2(1H)-pyridinon [German] [ACD/IUPAC Name]
4-[6,7-Diethoxy-2,3-bis(hydroxymethyl)-1-naphthyl]-1-(2-methoxyethyl)-2(1H)-pyridinone [ACD/IUPAC Name]
4-[6,7-Diéthoxy-2,3-bis(hydroxyméthyl)-1-naphtyl]-1-(2-méthoxyéthyl)-2(1H)-pyridinone [French] [ACD/IUPAC Name]
155043-84-8 [RN]
2(1H)-PYRIDINONE,4-[6,7-DIETHOXY-2,3-BIS(HYDROXYMETHYL)-1-NAPHTHALENYL]-1-(2-METHOXYETHYL)-
4-[6,7-DIETHOXY-2,3-BIS(HYDROXYMETHYL)NAPHTHALEN-1-YL]-1-(2-METHOXYETHYL)PYRIDIN-2-ONE
T 440
t440
ZINC01544489

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

T-440 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 682.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 366.7±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 119.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.77
ACD/KOC (pH 5.5): 203.34
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.77
ACD/KOC (pH 7.4): 203.34
Polar Surface Area: 88 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 346.0±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-017  (Modified Grain method)
    Subcooled liquid VP: 5.38E-015 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):  57.72
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.48 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -18.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9881
   Biowin2 (Non-Linear Model)     :   0.9494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8398  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4119
   Biowin6 (MITI Non-Linear Model):   0.0824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0238
 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):  7.17E-013 Pa (5.38E-015 mm Hg)
  Log Koa (Koawin est  ): 19.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E+006 
       Octanol/air (Koa) model:  2.33E+007 
   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 = 295.3051 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.078 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 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    :  97.18
      Log Koc:  1.988 

 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 = 0.051 (BCF = 1.124)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.121E+016  hours   (2.967E+015 days)
    Half-Life from Model Lake : 7.768E+017  hours   (3.237E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       5.45e-005       0.665        1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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