ChemSpider 2D Image | N-[(8xi,9xi,14xi,16xi,17xi)-3-Hydroxyfurosta-5,20(22)-dien-26-yl]acetamide | C29H45NO3

N-[(8ξ,9ξ,14ξ,16ξ,17ξ)-3-Hydroxyfurosta-5,20(22)-dien-26-yl]acetamide

  • Molecular FormulaC29H45NO3
  • Average mass455.672 Da
  • Monoisotopic mass455.339935 Da
  • ChemSpider ID17460882

  • defined stereocentres - 2 of 9 defined stereocentres

More details:

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

Acetamide, N-[(8ξ,9ξ,14ξ,16ξ,17ξ)-3-hydroxyfurosta-5,20(22)-dien-26-yl]- [ACD/Index Name]
N-[(8ξ,9ξ,14ξ,16ξ,17ξ)-3-Hydroxyfurosta-5,20(22)-dien-26-yl]acetamid [German] [ACD/IUPAC Name]
N-[(8ξ,9ξ,14ξ,16ξ,17ξ)-3-Hydroxyfurosta-5,20(22)-dien-26-yl]acetamide [ACD/IUPAC Name]
N-[(8ξ,9ξ,14ξ,16ξ,17ξ)-3-Hydroxyfurosta-5,20(22)-dién-26-yl]acétamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 625.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.2±6.0 kJ/mol
Flash Point: 332.3±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 132.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10688.07
ACD/KOC (pH 5.5): 26636.38
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10688.08
ACD/KOC (pH 7.4): 26636.40
Polar Surface Area: 59 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 408.2±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-015  (Modified Grain method)
    Subcooled liquid VP: 8.67E-013 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):  0.06623
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.321 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.988E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -10.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1843
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8650  (months      )
   Biowin4 (Primary Survey Model) :   3.2086  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0995
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6874
 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):  1.16E-010 Pa (8.67E-013 mm Hg)
  Log Koa (Koawin est  ): 15.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+004 
       Octanol/air (Koa) model:  377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.6798 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.147 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   247.690628 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      6.662 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.642E+005
      Log Koc:  5.215 

 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 = 3.192 (BCF = 1555)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.982E+008  hours   (2.909E+007 days)
    Half-Life from Model Lake : 7.617E+009  hours   (3.174E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.00211         0.0989       1000       
   Water     8.62            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  29.3            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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