ChemSpider 2D Image | MOXADOLEN | C11H13NO4

MOXADOLEN

  • Molecular FormulaC11H13NO4
  • Average mass223.225 Da
  • Monoisotopic mass223.084457 Da
  • ChemSpider ID64996

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2R,3S,6S,7S)-5-Oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl methylcarbamate [ACD/IUPAC Name]
(1R,2R,3S,6S,7S)-5-Oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl-methylcarbamat [German] [ACD/IUPAC Name]
4,7-Methanoisobenzofuran-1(3H)-one, 3a,4,7,7a-tetrahydro-3-[[(methylamino)carbonyl]oxy]-, (3S,3aR,4R,7S,7aS)- [ACD/Index Name]
Méthylcarbamate de (1R,2R,3S,6S,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]déc-8-én-3-yle [French] [ACD/IUPAC Name]
MOXADOLEN [INN]
(3R*,3aR*,4S*,7R*,7aS*)-1,3,3a,4,7,7a-Hexahydro-1-oxo-4,7-methano-3-isobenzofuranyl N-methylcarbamat
80064-99-9 [RN]
Methylcarbamic acid, ester with (3R*,3aR*,4S*,7R*,7aS*)-3a,4,7,7a-tetrahydro-3-hydroxy-4,7-methanoisobenzofuran-1(3H)-one
Moxadolen [INN]
Moxadolena [Spanish]
More...

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

3AII0O976N [DBID]
4992 [DBID]
UNII:3AII0O976N [DBID]
LU 253 [DBID]
UNII-3AII0O976N [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 434.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.7±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 54.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 44.08
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.39
ACD/KOC (pH 7.4): 44.08
Polar Surface Area: 65 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 164.9±5.0 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) =  0.64
    Log Kow (Exper. database match) =  0.63
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000143 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):  9586
       log Kow used: 0.63 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1601.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.618E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (exp database)
  Log Kaw used:  -8.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8950
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7994  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9483  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4430
   Biowin6 (MITI Non-Linear Model):   0.1997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8586
 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):  0.0191 Pa (0.000143 mm Hg)
  Log Koa (Koawin est  ): 9.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000157 
       Octanol/air (Koa) model:  0.0003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00565 
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.0234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.6832 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  182.4
      Log Koc:  2.261 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (expkow database)

 Volatilization from Water:
    Henry LC:  8.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+007  hours   (4.268E+005 days)
    Half-Life from Model Lake : 1.117E+008  hours   (4.656E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00195         0.975        1000       
   Water     37              360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 587 hr

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