InChI=1/C17H23NO3S/c1-4-10-18(11-5-2)22(19,20)17-9-7-14-12-16(21-3)8-6-15(14)13-17/h6-9,12-13H,4-5,10-11H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	1121802
Empirical Formula:	C₁₇H₂₃NO₃S
Molecular Weight:	321.4344
Nominal Mass:	321 Da
Average Mass:	321.4344 Da
Monoisotopic Mass:	321.139864 Da

Systematic Name:

6-methoxy-N,N-dipropyl-naphthalene-2-sulfonamide

SMILES:

O=S(=O)(c1ccc2c(c1)ccc(OC)c2)N(CCC)CCC Copy

InChI:

InChI=1/C17H23NO3S/c1-4-10-18(11-5-2)22(19,20)17-9-7-14-12-16(21-3)8-6-15(14)13-17/h6-9,12-13H,4-5,10-11H2,1-3H3 Copy

InChIKey:

WWHFZNOTNCPQBT-UHFFFAOYAI

Std. InChI:

InChI=1S/C17H23NO3S/c1-4-10-18(11-5-2)22(19,20)17-9-7-14-12-16(21-3)8-6-15(14)13-17/h6-9,12-13H,4-5,10-11H2,1-3H3 Copy

Std. InChIKey:

WWHFZNOTNCPQBT-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	4.62	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.62	ACD/LogD (pH 7.4):	4.62
ACD/BCF (pH 5.5):	1915.64	ACD/BCF (pH 7.4):	1915.64
ACD/KOC (pH 5.5):	7781.76	ACD/KOC (pH 7.4):	7781.76
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	54.99 Å²
Index of Refraction:	1.566	Molar Refractivity:	91.15 cm³
Molar Volume:	279.1 cm³	Polarizability:	36.13 10^-24cm³
Surface Tension:	42.7 dyne/cm	Density:	1.151 g/cm³
Flash Point:	236.7 °C	Enthalpy of Vaporization:	72.98 kJ/mol
Boiling Point:	467.7 °C at 760 mmHg	Vapour Pressure:	6.35E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-008  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  2.078
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.786E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -5.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7264
   Biowin2 (Non-Linear Model)     :   0.6665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4307  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1993
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3068
 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):  9.15E-005 Pa (6.86E-007 mm Hg)
  Log Koa (Koawin est  ): 10.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  0.00306 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.542 
       Mackay model           :  0.724 
       Octanol/air (Koa) model:  0.197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0933 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.673E+004
      Log Koc:  4.427 

 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 = 2.587 (BCF = 386.3)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.876E+004  hours   (1198 days)
    Half-Life from Model Lake : 3.139E+005  hours   (1.308E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.152           6.57         1000       
   Water     14              900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  6.18            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

SimBioSys LASSO