ChemSpider 2D Image | (2E,4E,6E)-1-[2-(Hydroxymethyl)-1-pyrrolidinyl]-8-methoxy-6-methyl-2,4,6-dodecatrien-1-one | C19H31NO3

(2E,4E,6E)-1-[2-(Hydroxymethyl)-1-pyrrolidinyl]-8-methoxy-6-methyl-2,4,6-dodecatrien-1-one

  • Molecular FormulaC19H31NO3
  • Average mass321.454 Da
  • Monoisotopic mass321.230408 Da
  • ChemSpider ID8767252

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,6E)-1-[2-(Hydroxymethyl)-1-pyrrolidinyl]-8-methoxy-6-methyl-2,4,6-dodecatrien-1-on [German] [ACD/IUPAC Name]
(2E,4E,6E)-1-[2-(Hydroxymethyl)-1-pyrrolidinyl]-8-methoxy-6-methyl-2,4,6-dodecatrien-1-one [ACD/IUPAC Name]
(2E,4E,6E)-1-[2-(Hydroxyméthyl)-1-pyrrolidinyl]-8-méthoxy-6-méthyl-2,4,6-dodécatrién-1-one [French] [ACD/IUPAC Name]
2,4,6-Dodecatrien-1-one, 1-[2-(hydroxymethyl)-1-pyrrolidinyl]-8-methoxy-6-methyl-, (2E,4E,6E)- [ACD/Index Name]
(2E,4E,6E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one
13-O-methylviriditin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486376/
O-methylviriditin

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

Density: 1.0±0.1 g/cm3
Boiling Point: 510.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.9±6.0 kJ/mol
Flash Point: 262.2±25.4 °C
Index of Refraction: 1.513
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.45
ACD/KOC (pH 5.5): 543.07
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.45
ACD/KOC (pH 7.4): 543.07
Polar Surface Area: 50 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 315.1±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  13.63
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1011.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.791E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -11.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7245
   Biowin2 (Non-Linear Model)     :   0.6609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8842  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9782  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2958
   Biowin6 (MITI Non-Linear Model):   0.0709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1628
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  80.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.4592 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.766 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  491.2
      Log Koc:  2.691 

 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 = 1.850 (BCF = 70.82)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.861E+009  hours   (2.859E+008 days)
    Half-Life from Model Lake : 7.485E+010  hours   (3.119E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000192        1.05         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.496           3.24e+003    0          
     Persistence Time: 780 hr

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