ChemSpider 2D Image | 15-[(4-Methoxyphenyl)amino]retinal | C27H35NO2

15-[(4-Methoxyphenyl)amino]retinal

  • Molecular FormulaC27H35NO2
  • Average mass405.572 Da
  • Monoisotopic mass405.266785 Da
  • ChemSpider ID4905052
  • Double-bond stereo - Double-bond stereo


More details:






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

15-[(4-Methoxyphenyl)amino]retinal [ACD/IUPAC Name]
15-[(4-Methoxyphenyl)amino]retinal [German] [ACD/IUPAC Name]
15-[(4-Méthoxyphényl)amino]rétinal [French] [ACD/IUPAC Name]
Retinal, 15-[(4-methoxyphenyl)amino]- [ACD/Index Name]
Retinal, 15-[(4-methoxyphenyl)amino]-, (9cis,13cis)- [ACD/Index Name]
(2E,4E,6E,8E)-N-(4-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
79965-10-9 [RN]
N-(4-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenamide
N-(4-methoxyphenyl)-all-trans-retinamide
N-(4-methoxyphenyl)retinamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 585.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.8±27.9 °C
Index of Refraction: 1.585
Molar Refractivity: 129.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.10
ACD/LogD (pH 5.5): 7.24
ACD/BCF (pH 5.5): 185796.38
ACD/KOC (pH 5.5): 205658.69
ACD/LogD (pH 7.4): 7.24
ACD/BCF (pH 7.4): 185803.52
ACD/KOC (pH 7.4): 205666.59
Polar Surface Area: 38 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 387.5±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) =  8.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.96E-009 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):  6.471e-005
       log Kow used: 8.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.154E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.95  (KowWin est)
  Log Kaw used:  -6.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7126
   Biowin2 (Non-Linear Model)     :   0.6144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9784  (months      )
   Biowin4 (Primary Survey Model) :   3.3917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0267
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5483
 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):  2.61E-007 Pa (1.96E-009 mm Hg)
  Log Koa (Koawin est  ): 15.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.7466 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.355 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    24.180000 E-17 cm3/molecule-sec
      Half-Life =     0.047 Days (at 7E11 mol/cm3)
      Half-Life =      1.137 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.36E+005
      Log Koc:  5.639 

 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 = 2.143 (BCF = 139)
       log Kow used: 8.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.863E+005  hours   (7762 days)
    Half-Life from Model Lake : 2.032E+006  hours   (8.468E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0046          0.462        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.7e+003 hr




                    

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