ChemSpider 2D Image | (5S,6R,7R)-5-(3,4-Dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxole | C24H30O7

(5S,6R,7R)-5-(3,4-Dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxole

  • Molecular FormulaC24H30O7
  • Average mass430.491 Da
  • Monoisotopic mass430.199158 Da
  • ChemSpider ID8653201

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5S,6R,7R)-5-(3,4-Dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxol [German] [ACD/IUPAC Name]
(5S,6R,7R)-5-(3,4-Dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydronaphtho[2,3-d][1,3]dioxole [ACD/IUPAC Name]
(5S,6R,7R)-5-(3,4-Diméthoxyphényl)-4-méthoxy-6,7-bis(méthoxyméthyl)-5,6,7,8-tétrahydronaphto[2,3-d][1,3]dioxole [French] [ACD/IUPAC Name]
Naphtho(2,3-d)-1,3-dioxole, 5-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4-methoxy-6,7-bis(methoxymethyl)-, (5α,6β,7α)-
Naphtho[2,3-d]-1,3-dioxole, 5-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4-methoxy-6,7-bis(methoxymethyl)-, (5S,6R,7R)- [ACD/Index Name]
50656-78-5 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453822/
nirtetralin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 201.1±30.0 °C
Index of Refraction: 1.536
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 319.11
ACD/KOC (pH 5.5): 2157.40
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 319.11
ACD/KOC (pH 7.4): 2157.40
Polar Surface Area: 65 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 371.5±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-010  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  12.36
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.312E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1370
   Biowin2 (Non-Linear Model)     :   0.0370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8374  (months      )
   Biowin4 (Primary Survey Model) :   3.3674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3267
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1955
 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):  8.01E-006 Pa (6.01E-008 mm Hg)
  Log Koa (Koawin est  ): 14.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.5622 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3333
      Log Koc:  3.523 

 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 = 1.281 (BCF = 19.11)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.469E+010  hours   (2.696E+009 days)
    Half-Life from Model Lake : 7.057E+011  hours   (2.941E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       2.23e-006       2.9          1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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