ChemSpider 2D Image | 4,4'-(9,10,11,11a-Tetrahydrobenzo[a]oxanthrene-5,7a(8H)-diyl)dimorpholine | C24H30N2O4

4,4'-(9,10,11,11a-Tetrahydrobenzo[a]oxanthrene-5,7a(8H)-diyl)dimorpholine

  • Molecular FormulaC24H30N2O4
  • Average mass410.506 Da
  • Monoisotopic mass410.220551 Da
  • ChemSpider ID569588

More details:

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

4,4'-(9,10,11,11a-Tetrahydrobenzo[a]oxanthren-5,7a(8H)-diyl)dimorpholin [German] [ACD/IUPAC Name]
4,4'-(9,10,11,11a-Tetrahydrobenzo[a]oxanthrene-5,7a(8H)-diyl)dimorpholine [ACD/IUPAC Name]
4,4'-(9,10,11,11a-Tétrahydrobenzo[a]oxanthrène-5,7a(8H)-diyl)dimorpholine [French] [ACD/IUPAC Name]
Morpholine, 4,4'-(9,10,11,11a-tetrahydrobenzo[b]naphtho[1,2-e][1,4]dioxin-5,7a(8H)-diyl)bis- [ACD/Index Name]
298685-86-6 [RN]
4-(7a-morpholin-4-yl-9,10,11,11a-tetrahydro-8H-benzo[a]oxanthren-5-yl)morpholine
4,4'-(7a,8,9,10,11,11a-hexahydrobenzo[a]dibenzo[b,e][1,4]dioxine-5,7a-diyl)dimorpholine
4,4'-(9,10,11,11a-tetrahydrobenzo[a]oxanthrene-5,7a-diyl)dimorpholine
5,7a-dimorpholin-4-yl-8,9,10,11,11a,7a-hexahydro-11aH-benzo[1,2-b]naphtho[1,2-e]1,4-dioxin
AC1LCS3G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2164/0090873 [DBID]
BAS 02325590 [DBID]
EU-0041994 [DBID]
MLS000070692 [DBID]
SMR000011284 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 601.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 172.9±28.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 114.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 81.92
    ACD/KOC (pH 5.5): 800.26
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.30
    ACD/KOC (pH 7.4): 852.88
    Polar Surface Area: 43 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 324.7±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-011  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  4.618
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.11 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.340E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -12.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4732
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4367  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6608  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0725
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6842
 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):  9.59E-007 Pa (7.19E-009 mm Hg)
  Log Koa (Koawin est  ): 16.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13 
       Octanol/air (Koa) model:  1.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 474.8434 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.218 Min
   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    :  2431
      Log Koc:  3.386 

 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 = 2.694 (BCF = 494.4)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+011  hours   (6.02E+009 days)
    Half-Life from Model Lake : 1.576E+012  hours   (6.568E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       2.41e-006       0.541        1000       
   Water     3.67            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.48            3.89e+004    0          
     Persistence Time: 8.48e+003 hr

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