ChemSpider 2D Image | 2-(3-Methylbutyl)-2,3-dihydro-1H-naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazine-7,12-dione | C23H21NO4

2-(3-Methylbutyl)-2,3-dihydro-1H-naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazine-7,12-dione

  • Molecular FormulaC23H21NO4
  • Average mass375.417 Da
  • Monoisotopic mass375.147064 Da
  • ChemSpider ID1007829

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

1H-naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazine-7,12-dione, 2,3-dihydro-2-(3-methylbutyl)-
2-(3-Methylbutyl)-2,3-dihydro-1H-naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazine-7,12-dione
16-(3-methylbutyl)-12,18-dioxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4(9),5,7,14(19),20-heptaene-3,10-dione
2-(3-methylbutyl)-1H,3H-naphtho[2'',3''-3',2']furano[4',5'-2,1]benzo[3,4-e]1,3-oxazine-7,12-dione
2-(3-Methyl-butyl)-2,3-dihydro-1H-4,13-dioxa-2-aza-dibenzo[a,h]fluorene-7,12-dione
2-isopentyl-2,3-dihydro-1H-naphtho[2',3':2,3]benzofuro[7,6-e][1,3]oxazine-7,12-dione
2-isopentyl-2,3-dihydro-1H-naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazine-7,12-dione
438487-12-8 [RN]
AGN-PC-0K1U6E
AKOS000808047
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0012044 [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: 541.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.0±26.8 °C
    Index of Refraction: 1.635
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 550.34
    ACD/KOC (pH 5.5): 2857.38
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 803.10
    ACD/KOC (pH 7.4): 4169.74
    Polar Surface Area: 60 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 292.4±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-011  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  0.09947
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.627E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -11.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5091
   Biowin2 (Non-Linear Model)     :   0.0391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0116  (months      )
   Biowin4 (Primary Survey Model) :   3.0508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0034
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8175
 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):  9.4E-007 Pa (7.05E-009 mm Hg)
  Log Koa (Koawin est  ): 16.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19 
       Octanol/air (Koa) model:  5.96E+003 
   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 = 220.2600 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 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    :  2.054E+004
      Log Koc:  4.313 

 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 = 2.551 (BCF = 356)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.507E+009  hours   (2.295E+008 days)
    Half-Life from Model Lake : 6.008E+010  hours   (2.503E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.000132        1.17         1000       
   Water     4.87            1.44e+003    1000       
   Soil      66.5            2.88e+003    1000       
   Sediment  28.7            1.3e+004     0          
     Persistence Time: 3.94e+003 hr

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