ChemSpider 2D Image | N-Butyl-5-(dimethylamino)-1-naphthalenesulfonamide | C16H22N2O2S

N-Butyl-5-(dimethylamino)-1-naphthalenesulfonamide

  • Molecular FormulaC16H22N2O2S
  • Average mass306.423 Da
  • Monoisotopic mass306.140198 Da
  • ChemSpider ID1490056

More details:

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

1-Naphthalenesulfonamide, N-butyl-5-(dimethylamino)- [ACD/Index Name]
55032-39-8 [RN]
5-Dimethylamino-naphthalene-1-sulfonic acid butylamide
N-Butyl-5-(diméthylamino)-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-Butyl-5-(dimethylamino)-1-naphthalenesulfonamide [ACD/IUPAC Name]
N-Butyl-5-(dimethylamino)-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
N-butyl-5-(dimethylamino)naphthalene-1-sulfonamide
{[5-(dimethylamino)naphthyl]sulfonyl}butylamine
5-DIMETHYLAMINO-1-NAPHTHALENESULFONYL-N-BUTYLAMIDE
N-butyl-5-dimethylaminonaphthalene-1-sulfonamide

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

BAS 01258215 [DBID]
EU-0071677 [DBID]
ZINC02333603 [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: 449.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.6±26.5 °C
    Index of Refraction: 1.591
    Molar Refractivity: 88.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 333.58
    ACD/KOC (pH 5.5): 2217.14
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 338.71
    ACD/KOC (pH 7.4): 2251.28
    Polar Surface Area: 58 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 261.7±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-008  (Modified Grain method)
    Subcooled liquid VP: 7.68E-007 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):  8.38
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.286E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -6.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5048
   Biowin2 (Non-Linear Model)     :   0.1516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0855
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2898
 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):  0.000102 Pa (7.68E-007 mm Hg)
  Log Koa (Koawin est  ): 10.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  0.00815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.514 
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  0.395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3483 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.49E+004
      Log Koc:  4.652 

 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 = 2.121 (BCF = 132)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.041E+005  hours   (1.267E+004 days)
    Half-Life from Model Lake : 3.318E+006  hours   (1.382E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0376          2.64         1000       
   Water     13.5            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  1.43            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement