ChemSpider 2D Image | 3-(Hexadecylcarbamoyl)-4-hydroxy-1-naphthalenesulfonic acid | C27H41NO5S

3-(Hexadecylcarbamoyl)-4-hydroxy-1-naphthalenesulfonic acid

  • Molecular FormulaC27H41NO5S
  • Average mass491.683 Da
  • Monoisotopic mass491.270538 Da
  • ChemSpider ID2283033

More details:

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

1-Naphthalenesulfonic acid, 3-[(hexadecylamino)carbonyl]-4-hydroxy- [ACD/Index Name]
3-(Hexadecylcarbamoyl)-4-hydroxy-1-naphthalenesulfonic acid [ACD/IUPAC Name]
3-(Hexadecylcarbamoyl)-4-hydroxy-1-naphthalinsulfonsäure [German] [ACD/IUPAC Name]
Acide 3-(hexadécylcarbamoyl)-4-hydroxy-1-naphtalènesulfonique [French] [ACD/IUPAC Name]
3-(HEXADECYLCARBAMOYL)-4-HYDROXYNAPHTHALENE-1-SULFONIC ACID
57116-70-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.554
Molar Refractivity: 138.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.65
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 44.44
ACD/KOC (pH 5.5): 53.26
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 26.09
ACD/KOC (pH 7.4): 31.27
Polar Surface Area: 112 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 432.7±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-020  (Modified Grain method)
    Subcooled liquid VP: 2.12E-017 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):  0.004056
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0805 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.850E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -13.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7241
   Biowin2 (Non-Linear Model)     :   0.6087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2451
   Biowin6 (MITI Non-Linear Model):   0.0722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5125
 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):  2.83E-015 Pa (2.12E-017 mm Hg)
  Log Koa (Koawin est  ): 19.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+009 
       Octanol/air (Koa) model:  2.29E+007 
   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 =  39.9953 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.935E+005
      Log Koc:  5.997 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.364E+011  hours   (2.652E+010 days)
    Half-Life from Model Lake : 6.943E+012  hours   (2.893E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0708          6.42         1000       
   Water     2.13            900          1000       
   Soil      32.2            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

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