ChemSpider 2D Image | 5-(Dimethylamino)-1-naphthyl undecanoic anhydride | C23H33NO4S

5-(Dimethylamino)-1-naphthyl undecanoic anhydride

  • Molecular FormulaC23H33NO4S
  • Average mass419.577 Da
  • Monoisotopic mass419.213043 Da
  • ChemSpider ID129575

More details:

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

5-(Dimethylamino)-1-naphthyl undecanoic anhydride [ACD/IUPAC Name]
5-(Dimethylamino)-1-naphthylundecansäureanhydrid [German] [ACD/IUPAC Name]
Anhydride 5-(diméthylamino)-1-naphtyl-undécanoïque [French] [ACD/IUPAC Name]
(5-dimethylaminonaphthalen-1-yl)sulfonyl undecanoate
[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL UNDECANOATE
5-(DIMETHYLAMINO)NAPHTHALEN-1-YLSULFONYL UNDECANOATE
97387-14-9 [RN]
Dansyl undecanoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 538.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.5±27.9 °C
Index of Refraction: 1.553
Molar Refractivity: 119.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 7.87
ACD/BCF (pH 5.5): 567926.94
ACD/KOC (pH 5.5): 457247.16
ACD/LogD (pH 7.4): 7.88
ACD/BCF (pH 7.4): 569486.75
ACD/KOC (pH 7.4): 458502.97
Polar Surface Area: 72 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 371.9±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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-011  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  0.002442
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.568E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -6.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4510
   Biowin2 (Non-Linear Model)     :   0.0346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2235  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1257
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1339
 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):  7.16E-007 Pa (5.37E-009 mm Hg)
  Log Koa (Koawin est  ): 13.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.4987 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.434E+005
      Log Koc:  5.647 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.285E+002  L/mol-sec
  Kb Half-Life at pH 8:      50.553  minutes
  Kb Half-Life at pH 7:       8.425  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.189 (BCF = 1544)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.679E+005  hours   (1.533E+004 days)
    Half-Life from Model Lake : 4.013E+006  hours   (1.672E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0356          2.69         1000       
   Water     2.1             900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  67.3            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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