Found 2492 results

Search term: MF = 'C_{26}H_{23}NO_{4}'
ChemSpider 2D Image | 2-[2-(1-Cyclohexen-1-yl)ethyl]-2,3-dihydro-1H-naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazine-7,12-dione | C26H23NO4

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

  • Molecular FormulaC26H23NO4
  • Average mass413.465 Da
  • Monoisotopic mass413.162720 Da
  • ChemSpider ID1073887

More details:

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-[2-(1-cyclohexen-1-yl)ethyl]-2,3-dihydro- [ACD/Index Name]
2-[2-(1-Cyclohexen-1-yl)ethyl]-2,3-dihydro-1H-naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazin-7,12-dion [German] [ACD/IUPAC Name]
2-[2-(1-Cyclohexen-1-yl)ethyl]-2,3-dihydro-1H-naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazine-7,12-dione [ACD/IUPAC Name]
2-[2-(1-Cyclohexén-1-yl)éthyl]-2,3-dihydro-1H-naphto[2',3':4,5]furo[2,3-f][1,3]benzoxazine-7,12-dione [French] [ACD/IUPAC Name]
2-[2-(Cyclohex-1-en-1-yl)ethyl]-2,3-dihydro-1H-naphtho[2',3':4,5]furo[2,3-f][1,3]benzoxazine-7,12-dione
16-[2-(cyclohex-1-en-1-yl)ethyl]-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-(2-(cyclohex-1-en-1-yl)ethyl)-2,3-dihydro-1H-naphtho[2',3':2,3]benzofuro[7,6-e][1,3]oxazine-7,12-dione
2-(2-cyclohex-1-enylethyl)-1H,3H-naphtho[2'',3''-3',2']furano[4',5'-2,1]benzo[3,4-e]1,3-oxazine-7,12-dione
2-(2-Cyclohex-1-enyl-ethyl)-2,3-dihydro-1H-4,13-dioxa-2-aza-dibenzo[a,h]fluorene-7,12-dione
438487-31-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0012074 [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: 604.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.3±31.5 °C
Index of Refraction: 1.656
Molar Refractivity: 116.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5525.54
ACD/KOC (pH 5.5): 15443.93
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7113.10
ACD/KOC (pH 7.4): 19881.17
Polar Surface Area: 60 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 316.2±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-012  (Modified Grain method)
    Subcooled liquid VP: 3.47E-010 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):  0.004712
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -11.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4910
   Biowin2 (Non-Linear Model)     :   0.0231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9276  (months      )
   Biowin4 (Primary Survey Model) :   2.9959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0252
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0461
 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):  4.63E-008 Pa (3.47E-010 mm Hg)
  Log Koa (Koawin est  ): 17.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.8 
       Octanol/air (Koa) model:  1.06E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.2987 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.899 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.571E+005
      Log Koc:  5.196 

 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 = 3.534 (BCF = 3417)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.387E+009  hours   (2.245E+008 days)
    Half-Life from Model Lake : 5.877E+010  hours   (2.449E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.00139         0.361        1000       
   Water     1.64            1.44e+003    1000       
   Soil      40              2.88e+003    1000       
   Sediment  58.4            1.3e+004     0          
     Persistence Time: 5.26e+003 hr

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