ChemSpider 2D Image | 2-Methyl-3-[(3Z,7Z,11Z,15Z)-3,7,12,16,20-pentamethyl-3,7,11,15,19-henicosapentaen-1-yl]oxaziridine | C28H47NO

2-Methyl-3-[(3Z,7Z,11Z,15Z)-3,7,12,16,20-pentamethyl-3,7,11,15,19-henicosapentaen-1-yl]oxaziridine

  • Molecular FormulaC28H47NO
  • Average mass413.679 Da
  • Monoisotopic mass413.365753 Da
  • ChemSpider ID4947926

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methyl-3-[(3Z,7Z,11Z,15Z)-3,7,12,16,20-pentamethyl-3,7,11,15,19-henicosapentaen-1-yl]oxaziridin [German] [ACD/IUPAC Name]
2-Methyl-3-[(3Z,7Z,11Z,15Z)-3,7,12,16,20-pentamethyl-3,7,11,15,19-henicosapentaen-1-yl]oxaziridine [ACD/IUPAC Name]
2-Méthyl-3-[(3Z,7Z,11Z,15Z)-3,7,12,16,20-pentaméthyl-3,7,11,15,19-hénicosapentaén-1-yl]oxaziridine [French] [ACD/IUPAC Name]
Oxaziridine, 2-methyl-3-[(3Z,7Z,11Z,15Z)-3,7,12,16,20-pentamethyl-3,7,11,15,19-heneicosapentaen-1-yl]- [ACD/Index Name]
126267-95-6 [RN]
2-METHYL-3-[(3Z,7Z,11Z,15Z)-3,7,12,16,20-PENTAMETHYLHENICOSA-3,7,11,15,19-PENTAEN-1-YL]OXAZIRIDINE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 487.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 117.2±28.7 °C
Index of Refraction: 1.502
Molar Refractivity: 134.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 10.16
ACD/LogD (pH 5.5): 8.83
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1519081.25
ACD/LogD (pH 7.4): 8.83
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1519301.50
Polar Surface Area: 16 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 456.2±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) =  12.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    Subcooled liquid VP: 2.84E-007 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):  1.122e-007
       log Kow used: 12.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1896e-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 :   1.35E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.646E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.12  (KowWin est)
  Log Kaw used:  0.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5506
   Biowin2 (Non-Linear Model)     :   0.0539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0218
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2108
 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):  3.79E-005 Pa (2.84E-007 mm Hg)
  Log Koa (Koawin est  ): 11.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0792 
       Octanol/air (Koa) model:  0.0586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.741 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  0.824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 454.4131 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.947 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   215.000000 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.676 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.216E+007
      Log Koc:  7.965 

 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: 12.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.135 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.084  hours
    Half-Life from Model Lake :      193.3  hours   (8.054 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00161         0.104        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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