ChemSpider 2D Image | Panthenyl ethyl ether | C11H23NO4

Panthenyl ethyl ether

  • Molecular FormulaC11H23NO4
  • Average mass233.305 Da
  • Monoisotopic mass233.162704 Da
  • ChemSpider ID84998

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-Pantothenyl ethyl ether
(2R)-N-(3-Ethoxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamid [German] [ACD/IUPAC Name]
(2R)-N-(3-Ethoxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide [ACD/IUPAC Name]
(2R)-N-(3-Éthoxypropyl)-2,4-dihydroxy-3,3-diméthylbutanamide [French] [ACD/IUPAC Name]
Butanamide, N-(3-ethoxypropyl)-2,4-dihydroxy-3,3-dimethyl-, (2R)- [ACD/Index Name]
Panthenyl ethyl ether
(+)-N-(3-ethoxypropyl)-2,4-dihydroxy-3,3-dimethylbutyramide
(2R)-N-(3-ethoxypropyl)-2,4-dihydroxy-3,3-dimethyl-butanamide
(2R)-N-(3-ethoxypropyl)-2,4-dihydroxy-3,3-dimethyl-butyramide
(R)-N-(3-Ethoxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F4WMF8NX3B [DBID]
D01694 [DBID]
UNII:F4WMF8NX3B [DBID]
UNII-F4WMF8NX3B [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±6.0 kJ/mol
Flash Point: 222.2±28.7 °C
Index of Refraction: 1.475
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.85
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.85
Polar Surface Area: 79 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 217.8±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) =  -0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-009  (Modified Grain method)
    Subcooled liquid VP: 6.39E-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):  1.231e+005
       log Kow used: -0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.606E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6328
   Biowin2 (Non-Linear Model)     :   0.3705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8123  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7337
   Biowin6 (MITI Non-Linear Model):   0.7469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3324
 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):  8.52E-006 Pa (6.39E-008 mm Hg)
  Log Koa (Koawin est  ): 8.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  9.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.00746 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3114 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.515E+007  hours   (3.131E+006 days)
    Half-Life from Model Lake : 8.198E+008  hours   (3.416E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00273         6.7          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 971 hr

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