ChemSpider 2D Image | 10-(3-Methoxypropyl)-3,3,6,6-tetramethyl-9-phenyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione | C27H35NO3

10-(3-Methoxypropyl)-3,3,6,6-tetramethyl-9-phenyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione

  • Molecular FormulaC27H35NO3
  • Average mass421.572 Da
  • Monoisotopic mass421.261688 Da
  • ChemSpider ID1627769

More details:

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

1,8(2H,5H)-Acridinedione, 3,4,6,7,9,10-hexahydro-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-9-phenyl- [ACD/Index Name]
10-(3-Methoxypropyl)-3,3,6,6-tetramethyl-9-phenyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridindion [German] [ACD/IUPAC Name]
10-(3-Methoxypropyl)-3,3,6,6-tetramethyl-9-phenyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [ACD/IUPAC Name]
10-(3-Méthoxypropyl)-3,3,6,6-tétraméthyl-9-phényl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [French] [ACD/IUPAC Name]
10-(3-methoxypropyl)-3,3,6,6-tetramethyl-9-phenyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
10-(3-methoxypropyl)-3,3,6,6-tetramethyl-9-phenyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
664353-23-5 [RN]
BHWCOCFAOYLRDN-UHFFFAOYSA-N

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

AH-487/41427706 [DBID]
BAS 05239838 [DBID]
ZINC02819377 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 558.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.4±30.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 122.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1647.22
    ACD/KOC (pH 5.5): 6984.58
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1647.33
    ACD/KOC (pH 7.4): 6985.06
    Polar Surface Area: 47 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 46.2±5.0 dyne/cm
    Molar Volume: 369.9±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-011  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  0.02499
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -11.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0827
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6620  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7463  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0504
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9359
 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):  8.84E-007 Pa (6.63E-009 mm Hg)
  Log Koa (Koawin est  ): 17.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39 
       Octanol/air (Koa) model:  4.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0844 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.745E+004
      Log Koc:  4.573 

 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 = 2.927 (BCF = 844.7)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.312E+010  hours   (5.468E+008 days)
    Half-Life from Model Lake : 1.432E+011  hours   (5.965E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       2.02e-005       12.2         1000       
   Water     1.46            4.32e+003    1000       
   Soil      64.2            8.64e+003    1000       
   Sediment  34.4            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement