ChemSpider 2D Image | 6,7,8-Trimethoxy-3,3-dimethyl-9-[4-(methylsulfanyl)phenyl]-3,4,9,10-tetrahydro-1(2H)-acridinone | C25H29NO4S

6,7,8-Trimethoxy-3,3-dimethyl-9-[4-(methylsulfanyl)phenyl]-3,4,9,10-tetrahydro-1(2H)-acridinone

  • Molecular FormulaC25H29NO4S
  • Average mass439.567 Da
  • Monoisotopic mass439.181732 Da
  • ChemSpider ID12554317

More details:

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

1(2H)-Acridinone, 3,4,9,10-tetrahydro-6,7,8-trimethoxy-3,3-dimethyl-9-[4-(methylthio)phenyl]- [ACD/Index Name]
6,7,8-Trimethoxy-3,3-dimethyl-9-[4-(methylsulfanyl)phenyl]-3,4,9,10-tetrahydro-1(2H)-acridinon [German] [ACD/IUPAC Name]
6,7,8-Trimethoxy-3,3-dimethyl-9-[4-(methylsulfanyl)phenyl]-3,4,9,10-tetrahydro-1(2H)-acridinone [ACD/IUPAC Name]
6,7,8-Triméthoxy-3,3-diméthyl-9-[4-(méthylsulfanyl)phényl]-3,4,9,10-tétrahydro-1(2H)-acridinone [French] [ACD/IUPAC Name]
6,7,8-Trimethoxy-3,3-dimethyl-9-(4-methylsulfanyl-phenyl)-3,4,9,10-tetrahydro-2H-acridin-1-one
6,7,8-trimethoxy-3,3-dimethyl-9-(4-methylthiophenyl)-2,3,4,9,10-pentahydroacridin-1-one
6,7,8-trimethoxy-3,3-dimethyl-9-[4-(methylsulfanyl)phenyl]-3,4,9,10-tetrahydroacridin-1(2H)-one
6,7,8-trimethoxy-3,3-dimethyl-9-[4-(methylthio)phenyl]-3,4,9,10-tetrahydro-1(2H)-acridinone
6,7,8-trimethoxy-3,3-dimethyl-9-[4-(methylthio)phenyl]-3,4,9,10-tetrahydroacridin-1(2H)-one
MFCD06754253

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.2±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6979.67
ACD/KOC (pH 5.5): 19633.85
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6979.81
ACD/KOC (pH 7.4): 19634.26
Polar Surface Area: 82 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 352.7±5.0 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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-009 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):  0.1893
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5778
   Biowin2 (Non-Linear Model)     :   0.5014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6090  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0923  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0910
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9098
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 17.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  1.87E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.2346 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.818 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.182E+005
      Log Koc:  5.073 

 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 = 2.872 (BCF = 744.8)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.768E+011  hours   (3.653E+010 days)
    Half-Life from Model Lake : 9.565E+012  hours   (3.985E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       2.57e-006       0.763        1000       
   Water     3.42            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.28            3.89e+004    0          
     Persistence Time: 8.76e+003 hr

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