ChemSpider 2D Image | artilide | C19H34N2O3S

artilide

  • Molecular FormulaC19H34N2O3S
  • Average mass370.550 Da
  • Monoisotopic mass370.229004 Da
  • ChemSpider ID116301

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-N-(4-(4-(Dibutylamino)-1-hydroxybutyl)phenyl)methanesulfonamide
133267-19-3 [RN]
artilida [Spanish] [INN]
artilide [INN]
artilide [French] [INN]
artilidum [Latin] [INN]
H5L34μ3TQ
Methanesulfonamide, N-(4-(4-(dibutylamino)-1-hydroxybutyl)phenyl)-, (R)-
Methanesulfonamide, N-[4-[(1R)-4-(dibutylamino)-1-hydroxybutyl]phenyl]- [ACD/Index Name]
N-{4-[(1R)-4-(Dibutylamino)-1-hydroxybutyl]phenyl}methanesulfonamide [ACD/IUPAC Name]
More...

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

6928 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 511.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 262.9±32.9 °C
Index of Refraction: 1.541
Molar Refractivity: 104.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.71
Polar Surface Area: 78 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 333.3±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-012  (Modified Grain method)
    Subcooled liquid VP: 5.26E-010 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):  25.72
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.83 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -10.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7415
   Biowin2 (Non-Linear Model)     :   0.5815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8821  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1551
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0949
 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):  7.01E-008 Pa (5.26E-010 mm Hg)
  Log Koa (Koawin est  ): 14.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.8 
       Octanol/air (Koa) model:  133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.2224 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2274
      Log Koc:  3.357 

 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 = 1.594 (BCF = 39.25)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.769E+009  hours   (1.571E+008 days)
    Half-Life from Model Lake : 4.112E+010  hours   (1.713E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0109          1.54         1000       
   Water     16.4            360          1000       
   Soil      82.1            720          1000       
   Sediment  1.42            3.24e+003    0          
     Persistence Time: 755 hr

Click to predict properties on the Chemicalize site


Advertisement