ChemSpider 2D Image | 4-[5-(Ethoxycarbonyl)-6-methyl-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-3(4H)-yl]butanoic acid | C22H23NO6

4-[5-(Ethoxycarbonyl)-6-methyl-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-3(4H)-yl]butanoic acid

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID1007816

More details:

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

2H-furo[3',2':3,4]naphth[2,1-e]-1,3-oxazine-3(4H)-butanoic acid, 5-(ethoxycarbonyl)-6-methyl- [ACD/Index Name]
4-[5-(Ethoxycarbonyl)-6-methyl-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-3(4H)-yl]butanoic acid [ACD/IUPAC Name]
4-[5-(Ethoxycarbonyl)-6-methyl-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-3(4H)-yl]butansäure [German] [ACD/IUPAC Name]
Acide 4-[5-(éthoxycarbonyl)-6-méthyl-2H-furo[3',2':3,4]naphto[2,1-e][1,3]oxazin-3(4H)-yl]butanoïque [French] [ACD/IUPAC Name]
112632-96-9 [RN]
4-(5-(ethoxycarbonyl)-6-methyl-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-3(4H)-yl)butanoic acid
4-[3-(ethoxycarbonyl)-2-methyl-4H,6H-1,3-oxazino[5',6'-4,3]naphtho[1,2-b]furan-5-yl]butanoic acid
5-(3-Carboxy-propyl)-2-methyl-5,6-dihydro-4H-1,7-dioxa-5-aza-cyclopenta[l]phenanthrene-3-carboxylic acid ethyl ester

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

ZINC04278723 [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: 604.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 319.5±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 40.38
ACD/KOC (pH 5.5): 250.24
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.84
Polar Surface Area: 89 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 305.3±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-015  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.1325
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.606E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -13.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7865
   Biowin2 (Non-Linear Model)     :   0.9365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4379  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4015
   Biowin6 (MITI Non-Linear Model):   0.0956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5586
 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):  1.39E-009 Pa (1.04E-011 mm Hg)
  Log Koa (Koawin est  ): 14.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+003 
       Octanol/air (Koa) model:  111 
   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 = 158.5396 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9896
      Log Koc:  3.995 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.582E+011  hours   (3.576E+010 days)
    Half-Life from Model Lake : 9.363E+012  hours   (3.901E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00359         1.62         1000       
   Water     35              900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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