ChemSpider 2D Image | Sarmentine | C14H23NO

Sarmentine

  • Molecular FormulaC14H23NO
  • Average mass221.339 Da
  • Monoisotopic mass221.177963 Da
  • ChemSpider ID4944873

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-1-(1-Pyrrolidinyl)-2,4-decadien-1-on [German] [ACD/IUPAC Name]
(2E,4E)-1-(1-Pyrrolidinyl)-2,4-decadien-1-one [ACD/IUPAC Name]
(2E,4E)-1-(1-Pyrrolidinyl)-2,4-décadién-1-one [French] [ACD/IUPAC Name]
2,4-Decadien-1-one, 1-(1-pyrrolidinyl)-, (2E,4E)- [ACD/Index Name]
4673491 [Beilstein]
78910-33-5 [RN]
iyeremide A
Sarmentine
T5NTJ AV1U2U6 &&(2E,4E)- Form [WLN]
(2E,4E)-1-1-pyrrolidinyldeca-2,4-dien-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

69ACA84TFV [DBID]
UNII:69ACA84TFV [DBID]
UNII-69ACA84TFV [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 373.0±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 167.4±9.9 °C
    Index of Refraction: 1.506
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 240.97
    ACD/KOC (pH 5.5): 1764.49
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 240.97
    ACD/KOC (pH 7.4): 1764.49
    Polar Surface Area: 20 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 230.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000322 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):  16.33
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -5.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9607
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9542  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0029  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4820
   Biowin6 (MITI Non-Linear Model):   0.4549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7993
 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):  0.0429 Pa (0.000322 mm Hg)
  Log Koa (Koawin est  ): 9.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-005 
       Octanol/air (Koa) model:  0.000335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00252 
       Mackay model           :  0.00556 
       Octanol/air (Koa) model:  0.0261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.8287 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.649 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5418
      Log Koc:  3.734 

 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 = 2.290 (BCF = 195.2)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6406  hours   (266.9 days)
    Half-Life from Model Lake : 7.001E+004  hours   (2917 days)

 Removal In Wastewater Treatment:
    Total removal:              24.91  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.184           2.02         1000       
   Water     23.4            360          1000       
   Soil      74.1            720          1000       
   Sediment  2.3             3.24e+003    0          
     Persistence Time: 487 hr

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