ChemSpider 2D Image | MFCD00187900 | C15H23NO4

MFCD00187900

  • Molecular FormulaC15H23NO4
  • Average mass281.347 Da
  • Monoisotopic mass281.162720 Da
  • ChemSpider ID499984

More details:






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

5H-1,4,10,13,7-Benzotetraoxaazacyclopentadecine, 2,3,6,7,8,9,11,12-octahydro-7-methyl- [ACD/Index Name]
7-Methyl-2,3,6,7,8,9,11,12-octahydro-5H-1,4,10,13,7-benzotetraoxazacyclopentadecin [German] [ACD/IUPAC Name]
7-Methyl-2,3,6,7,8,9,11,12-octahydro-5H-1,4,10,13,7-benzotetraoxazacyclopentadecine [ACD/IUPAC Name]
7-Méthyl-2,3,6,7,8,9,11,12-octahydro-5H-1,4,10,13,7-benzotétraoxazacyclopentadécine [French] [ACD/IUPAC Name]
MFCD00187900
10-Methyl-2,3-benzo-1,4,7,13-tetraoxa-10-azacyclopentadec-2-ene
11-ME-OCTAHYDRO-9H-5,8,14,17-TETRAOXA-11-AZA-BENZOCYCLOPENTADECENE
11-Methyl-6,7,10,11,12,13,15,16-octahydro-9H-5,8,14,17-tetraoxa-11-aza-benzocyclopentadecene
167780-45-2 [RN]
2,3-Benzo-10-methyl-1,4,7,13-tetraoxa-10-azacyclopentadecane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00104291 [DBID]
EU-0000226 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 397.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 116.5±25.1 °C
Index of Refraction: 1.474
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.58
Polar Surface Area: 40 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 271.1±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-006  (Modified Grain method)
    Subcooled liquid VP: 2.62E-005 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):  1.542e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6467e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-012  atm-m3/mole
   Group Method:   7.39E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.810E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -10.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0226
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1890  (months      )
   Biowin4 (Primary Survey Model) :   3.2886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3748
   Biowin6 (MITI Non-Linear Model):   0.1662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8186
 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):  0.00349 Pa (2.62E-005 mm Hg)
  Log Koa (Koawin est  ): 11.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000859 
       Octanol/air (Koa) model:  0.0705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0301 
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.849 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.7162 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.74
      Log Koc:  1.679 

 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 = 0.217 (BCF = 1.648)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.329E+009  hours   (5.537E+007 days)
    Half-Life from Model Lake :  1.45E+010  hours   (6.04E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       7.76e-006       1.36         1000       
   Water     40.5            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.34e+003 hr




                    

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