ChemSpider 2D Image | 15-[(4-Sulfamoylphenyl)amino]retinal | C26H34N2O3S

15-[(4-Sulfamoylphenyl)amino]retinal

  • Molecular FormulaC26H34N2O3S
  • Average mass454.625 Da
  • Monoisotopic mass454.229004 Da
  • ChemSpider ID4943031

  • Double-bond stereo - Double-bond stereo

More details:

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

15-[(4-Sulfamoylphenyl)amino]retinal [ACD/IUPAC Name]
15-[(4-Sulfamoylphenyl)amino]retinal [German] [ACD/IUPAC Name]
15-[(4-Sulfamoylphényl)amino]rétinal [French] [ACD/IUPAC Name]
Retinal, 15-[[4-(aminosulfonyl)phenyl]amino]- [ACD/Index Name]
(2E,4E,6E,8E)-3,7-DIMETHYL-N-(4-SULFAMOYLPHENYL)-9-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)NONA-2,4,6,8-TETRAENAMIDE
93449-27-5 [RN]
N-(4-aminosulfonylphenyl)retinamide
N-(p-Aminosulfonylphenyl)retinamide
Retinamide, N-(4-(aminosulfonyl)phenyl)-

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

R-81001 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 132.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14693.40
ACD/KOC (pH 5.5): 33451.05
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14655.22
ACD/KOC (pH 7.4): 33364.12
Polar Surface Area: 98 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 392.4±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) =  7.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-014  (Modified Grain method)
    Subcooled liquid VP: 9.29E-012 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):  0.0002294
       log Kow used: 7.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.224E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.94  (KowWin est)
  Log Kaw used:  -9.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5573
   Biowin2 (Non-Linear Model)     :   0.0773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9282  (months      )
   Biowin4 (Primary Survey Model) :   3.2438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3149
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6468
 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):  1.24E-009 Pa (9.29E-012 mm Hg)
  Log Koa (Koawin est  ): 17.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+003 
       Octanol/air (Koa) model:  6.24E+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 = 301.1376 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.573 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    :  5.503E+005
      Log Koc:  5.741 

 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 = 3.518 (BCF = 3296)
       log Kow used: 7.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.488E+008  hours   (6.2E+006 days)
    Half-Life from Model Lake : 1.623E+009  hours   (6.763E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00485         0.487        1000       
   Water     1.41            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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