Found 1579 results

Search term: MF = 'C_{28}H_{27}NO_{7}'
ChemSpider 2D Image | (2Z)-8-(3-Methoxybenzyl)-2-(3,4,5-trimethoxybenzylidene)-8,9-dihydro-7H-furo[2,3-f][1,3]benzoxazin-3(2H)-one | C28H27NO7

(2Z)-8-(3-Methoxybenzyl)-2-(3,4,5-trimethoxybenzylidene)-8,9-dihydro-7H-furo[2,3-f][1,3]benzoxazin-3(2H)-one

  • Molecular FormulaC28H27NO7
  • Average mass489.517 Da
  • Monoisotopic mass489.178741 Da
  • ChemSpider ID21363672

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-8-(3-Methoxybenzyl)-2-(3,4,5-trimethoxybenzyliden)-8,9-dihydro-7H-furo[2,3-f][1,3]benzoxazin-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-8-(3-Methoxybenzyl)-2-(3,4,5-trimethoxybenzylidene)-8,9-dihydro-7H-furo[2,3-f][1,3]benzoxazin-3(2H)-one [ACD/IUPAC Name]
(2Z)-8-(3-Méthoxybenzyl)-2-(3,4,5-triméthoxybenzylidène)-8,9-dihydro-7H-furo[2,3-f][1,3]benzoxazin-3(2H)-one [French] [ACD/IUPAC Name]
7H-Furo[2,3-f][1,3]benzoxazin-3(2H)-one, 8,9-dihydro-8-[(3-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methylene]-, (2Z)- [ACD/Index Name]
(2Z)-8-[(3-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
(4Z)-12-[(3-methoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-5-one
(Z)-8-(3-methoxybenzyl)-2-(3,4,5-trimethoxybenzylidene)-8,9-dihydro-2H-benzofuro[7,6-e][1,3]oxazin-3(7H)-one
8-(3-Methoxy-benzyl)-2-(3,4,5-trimethoxy-benzylidene)-8,9-dihydro-7H-1,6-dioxa-8-aza-cyclopenta[a]naphthalen-3-one
951955-60-5 [RN]
MFCD09852385

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 669.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±3.0 kJ/mol
    Flash Point: 358.6±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 134.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 246.95
    ACD/KOC (pH 5.5): 1700.16
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 298.53
    ACD/KOC (pH 7.4): 2055.31
    Polar Surface Area: 76 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 377.1±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-013  (Modified Grain method)
    Subcooled liquid VP: 4.53E-011 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):  1.028
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.018E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -14.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1075
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4914  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4420
   Biowin6 (MITI Non-Linear Model):   0.0677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8525
 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):  6.04E-009 Pa (4.53E-011 mm Hg)
  Log Koa (Koawin est  ): 19.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  497 
       Octanol/air (Koa) model:  4.31E+006 
   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 = 370.0916 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.809 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  1.1E+007
      Log Koc:  7.042 

 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 = 1.993 (BCF = 98.35)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.39E+013  hours   (9.958E+011 days)
    Half-Life from Model Lake : 2.607E+014  hours   (1.086E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       3.02e-006       0.548        1000       
   Water     3.48            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  6.57            3.89e+004    0          
     Persistence Time: 8.69e+003 hr

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