ChemSpider 2D Image | Sarracine | C18H27NO5

Sarracine

  • Molecular FormulaC18H27NO5
  • Average mass337.411 Da
  • Monoisotopic mass337.188934 Da
  • ChemSpider ID4445060

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2Z)-2-(Hydroxyméthyl)-2-buténoate de [(1S,7R,7aR)-7-{[(2Z)-2-méthyl-2-butenoyl]oxy}hexahydro-1H-pyrrolizin-1-yl]méthyle [French] [ACD/IUPAC Name]
[(1S,7R,7aR)-7-{[(2Z)-2-Methyl-2-butenoyl]oxy}hexahydro-1H-pyrrolizin-1-yl]methyl (2Z)-2-(hydroxymethyl)-2-butenoate [ACD/IUPAC Name]
[(1S,7R,7aR)-7-{[(2Z)-2-Methyl-2-butenoyl]oxy}hexahydro-1H-pyrrolizin-1-yl]methyl-(2Z)-2-(hydroxymethyl)-2-butenoat [German] [ACD/IUPAC Name]
2492-09-3 [RN]
2-Butenoic acid, 2-(hydroxymethyl)-, [(1S,7R,7aR)-hexahydro-7-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-1H-pyrrolizin-1-yl]methyl ester, (2Z)- [ACD/Index Name]
Sarracine
[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
7-Angelyl-9-sarracinylplatynecine

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

216472 [DBID]
C10383 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±6.0 kJ/mol
Flash Point: 230.7±25.9 °C
Index of Refraction: 1.541
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.85
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 14.41
ACD/KOC (pH 7.4): 145.35
Polar Surface Area: 76 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 285.6±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  825.1
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12282 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Methacrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8887
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7008
   Biowin6 (MITI Non-Linear Model):   0.3483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4578
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 14.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.4656 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.229 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.5
      Log Koc:  2.234 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.272E-003  L/mol-sec
  Kb Half-Life at pH 8:      17.271  years  
  Kb Half-Life at pH 7:     172.710  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.067 (BCF = 11.66)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.054E+011  hours   (4.393E+009 days)
    Half-Life from Model Lake :  1.15E+012  hours   (4.793E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       7.81e-007       1.06         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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