ChemSpider 2D Image | 1,2,3-Trimethoxy-7-(3,4,5-trimethoxyphenyl)naphthalene | C22H24O6

1,2,3-Trimethoxy-7-(3,4,5-trimethoxyphenyl)naphthalene

  • Molecular FormulaC22H24O6
  • Average mass384.422 Da
  • Monoisotopic mass384.157288 Da
  • ChemSpider ID263281

More details:

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

1,2,3-Triméthoxy-7-(3,4,5-triméthoxyphényl)naphtalène [French] [ACD/IUPAC Name]
1,2,3-Trimethoxy-7-(3,4,5-trimethoxyphenyl)naphthalene [ACD/IUPAC Name]
1,2,3-Trimethoxy-7-(3,4,5-trimethoxyphenyl)naphthalin [German] [ACD/IUPAC Name]
Naphthalene, 1,2,3-trimethoxy-7-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
5320-36-5 [RN]
MLS003106734

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

NSC170006 [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: 495.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 198.9±28.6 °C
Index of Refraction: 1.567
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 246.96
ACD/KOC (pH 5.5): 1795.76
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 246.96
ACD/KOC (pH 7.4): 1795.76
Polar Surface Area: 55 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 332.8±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-010  (Modified Grain method)
    Subcooled liquid VP: 3.17E-008 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):  1.602
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004781 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-012  atm-m3/mole
   Group Method:   8.48E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -10.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3560
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0009  (months      )
   Biowin4 (Primary Survey Model) :   3.7558  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7916
   Biowin6 (MITI Non-Linear Model):   0.5501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8542
 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):  4.23E-006 Pa (3.17E-008 mm Hg)
  Log Koa (Koawin est  ): 14.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  30.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 404.9776 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.016 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.739E+006
      Log Koc:  6.573 

 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 = 2.345 (BCF = 221.5)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      137.4  hours   (5.724 days)
    Half-Life from Model Lake :       1663  hours   (69.29 days)

 Removal In Wastewater Treatment:
    Total removal:              28.12  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.48  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0187          0.634        1000       
   Water     12.8            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  3.4             1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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