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ChemSpider 2D Image | (19E)-2,16,19,20-Tetradehydrocuran-17-al | C19H20N2O

(19E)-2,16,19,20-Tetradehydrocuran-17-al

  • Molecular FormulaC19H20N2O
  • Average mass292.375 Da
  • Monoisotopic mass292.157562 Da
  • ChemSpider ID678422

  • 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

(15β,19E)-2,16-Didehydrocur-19-en-17-al [ACD/IUPAC Name]
(15β,19E)-2,16-Didehydrocur-19-en-17-al [German] [ACD/IUPAC Name]
(15β,19E)-2,16-Didéhydrocur-19-én-17-al [French] [ACD/IUPAC Name]
(19E)-2,16,19,20-Tetradehydrocuran-17-al
Cur-19-en-17-al, 2,16-didehydro-, (15β,19E)- [ACD/Index Name]
Curan-17-al, 2,16,19,20-tetradehydro-, (19E)-
(11S,17S,1R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]o ctadeca-2,4,6,9-tetraene-10-carbaldehyde
(11S,17S,1R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]octadeca-2,4,6,9-tetraene-10-carbaldehyde
6880-54-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 473.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.8±28.7 °C
Index of Refraction: 1.682
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.53
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 11.85
ACD/KOC (pH 7.4): 129.17
Polar Surface Area: 32 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 226.5±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-008  (Modified Grain method)
    Subcooled liquid VP: 3.23E-006 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):  1162
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  794.13 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.072E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -10.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2700
   Biowin2 (Non-Linear Model)     :   0.5459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9735  (months      )
   Biowin4 (Primary Survey Model) :   3.0727  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2221
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6642
 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):  0.000431 Pa (3.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00697 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.2261 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.181999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.216 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4682
      Log Koc:  3.670 

 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 = 1.172 (BCF = 14.86)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+009  hours   (4.519E+007 days)
    Half-Life from Model Lake : 1.183E+010  hours   (4.93E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       7.24e-006       0.411        1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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