ChemSpider 2D Image | N-Isopropyl-3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl)propanamide | C21H35NO5

N-Isopropyl-3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl)propanamide

  • Molecular FormulaC21H35NO5
  • Average mass381.506 Da
  • Monoisotopic mass381.251526 Da
  • ChemSpider ID469142

More details:

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

3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-propanamide, decahydro-3,6,9-trimethyl-N-(1-methylethyl)- [ACD/Index Name]
N-Isopropyl-3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl)propanamid [German] [ACD/IUPAC Name]
N-Isopropyl-3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl)propanamide [ACD/IUPAC Name]
N-Isopropyl-3-(1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl)propanamide [French] [ACD/IUPAC Name]
Dihydroartemisinin, 9-deoxy-9-[2-(isopropylaminocarbonyl)ethyl]-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 506.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.3±30.1 °C
Index of Refraction: 1.524
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 327.57
ACD/KOC (pH 5.5): 2198.17
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 327.57
ACD/KOC (pH 7.4): 2198.17
Polar Surface Area: 66 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 332.5±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-009  (Modified Grain method)
    Subcooled liquid VP: 8.43E-008 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):  2.844
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -11.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2865
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8603  (months      )
   Biowin4 (Primary Survey Model) :   3.1764  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0457
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6698
 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):  1.12E-005 Pa (8.43E-008 mm Hg)
  Log Koa (Koawin est  ): 14.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9285 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8680
      Log Koc:  3.938 

 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 = 2.137 (BCF = 137)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.848E+009  hours   (2.853E+008 days)
    Half-Life from Model Lake :  7.47E+010  hours   (3.113E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       1.2e-005        3.78         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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