ChemSpider 2D Image | Motretinide | C23H31NO2

Motretinide

  • Molecular FormulaC23H31NO2
  • Average mass353.498 Da
  • Monoisotopic mass353.235474 Da
  • ChemSpider ID4880635
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(2E,4E,6E,8E)-N-Ethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenamid [German] [ACD/IUPAC Name]
(2E,4E,6E,8E)-N-Ethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenamide [ACD/IUPAC Name]
(2E,4E,6E,8E)-N-Éthyl-9-(4-méthoxy-2,3,6-triméthylphényl)-3,7-diméthyl-2,4,6,8-nonatétraénamide [French] [ACD/IUPAC Name]
(2E,4E,6E,8E)-N-Ethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide
2,4,6,8-Nonatetraenamide, N-ethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (2E,4E,6E,8E)- [ACD/Index Name]
260-094-6 [EINECS]
4233
56281-36-8 [RN]
9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraen-1-oic Acid Ethyl Amide
Motretinida [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W786807KL1 [DBID]
BRN 2169960 [DBID]
CCRIS 5815 [DBID]
NSC351523 [DBID]
UNII:W786807KL1 [DBID]
UNII-W786807KL1 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 560.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.7±27.9 °C
Index of Refraction: 1.551
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5281.07
ACD/KOC (pH 5.5): 16081.14
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5281.07
ACD/KOC (pH 7.4): 16081.14
Polar Surface Area: 38 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 354.7±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) =  6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-010  (Modified Grain method)
    MP  (exp database):  179.5 deg C
    Subcooled liquid VP: 2.75E-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):  0.007588
       log Kow used: 6.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.156E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.90  (KowWin est)
  Log Kaw used:  -7.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0853
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0811  (months      )
   Biowin4 (Primary Survey Model) :   3.4147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2031
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4980
 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):  3.67E-006 Pa (2.75E-008 mm Hg)
  Log Koa (Koawin est  ): 14.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 397.9353 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.353 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.445000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.110 Min
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.818E+005
      Log Koc:  5.582 

 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 = 4.611 (BCF = 4.086e+004)
       log Kow used: 6.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.633E+006  hours   (1.514E+005 days)
    Half-Life from Model Lake : 3.963E+007  hours   (1.651E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.00218         0.248        1000       
   Water     1.58            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.6            1.3e+004     0          
     Persistence Time: 4.72e+003 hr




                    

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