ChemSpider 2D Image | viaminate | C29H37NO3

viaminate

  • Molecular FormulaC29H37NO3
  • Average mass447.609 Da
  • Monoisotopic mass447.277344 Da
  • ChemSpider ID4942956
  • Double-bond stereo - Double-bond stereo


More details:






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

15-{[4-(Ethoxycarbonyl)phenyl]amino}retinal [ACD/IUPAC Name]
15-{[4-(Ethoxycarbonyl)phenyl]amino}retinal [German] [ACD/IUPAC Name]
15-{[4-(Éthoxycarbonyl)phényl]amino}rétinal [French] [ACD/IUPAC Name]
53839-71-7 [RN]
Retinal, 15-[[4-(ethoxycarbonyl)phenyl]amino]- [ACD/Index Name]
Retinamide
viaminate
[53839-71-7]
4-(Ethoxycarbophenyl)retinamide
Ethyl 4-(3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamido)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2916567 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 619.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.4±29.3 °C
Index of Refraction: 1.583
Molar Refractivity: 139.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.09
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 689433.50
ACD/KOC (pH 5.5): 525730.56
ACD/LogD (pH 7.4): 7.99
ACD/BCF (pH 7.4): 689428.25
ACD/KOC (pH 7.4): 525726.50
Polar Surface Area: 55 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 417.9±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) =  9.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-013  (Modified Grain method)
    Subcooled liquid VP: 2.13E-010 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):  1.001e-005
       log Kow used: 9.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.348E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.59  (KowWin est)
  Log Kaw used:  -7.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7348
   Biowin2 (Non-Linear Model)     :   0.8455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0839  (months      )
   Biowin4 (Primary Survey Model) :   3.4829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0995
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5285
 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):  2.84E-008 Pa (2.13E-010 mm Hg)
  Log Koa (Koawin est  ): 17.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  2.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.4691 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.047 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.293E+005
      Log Koc:  5.724 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.265 (BCF = 18.42)
       log Kow used: 9.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+006  hours   (5.635E+004 days)
    Half-Life from Model Lake : 1.475E+007  hours   (6.147E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00479         0.481        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.71e+003 hr




                    

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