ChemSpider 2D Image | N-(2-Phenylpropyl)-2-propanesulfonamide | C12H19NO2S

N-(2-Phenylpropyl)-2-propanesulfonamide

  • Molecular FormulaC12H19NO2S
  • Average mass241.350 Da
  • Monoisotopic mass241.113647 Da
  • ChemSpider ID11282216

More details:

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

2-Propanesulfonamide, N-(2-phenylpropyl)- [ACD/Index Name]
N-(2-Phenylpropyl)-2-propanesulfonamide [ACD/IUPAC Name]
N-(2-Phénylpropyl)-2-propanesulfonamide [French] [ACD/IUPAC Name]
N-(2-Phenylpropyl)-2-propansulfonamid [German] [ACD/IUPAC Name]
N-(2-phenylpropyl)propane-2-sulfonamide
(±) Propane-2-sulfonic acid (2-phenyl-propyl)-amide
375345-97-4 [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: 355.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.5±25.9 °C
Index of Refraction: 1.523
Molar Refractivity: 67.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.90
ACD/KOC (pH 5.5): 357.50
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.90
ACD/KOC (pH 7.4): 357.45
Polar Surface Area: 55 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 219.3±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  85.13
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1070.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.102E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -4.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8154
   Biowin2 (Non-Linear Model)     :   0.8763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0254
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1172
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 7.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  4.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.000344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3300 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3558
      Log Koc:  3.551 

 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 = 1.546 (BCF = 35.19)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      785.7  hours   (32.74 days)
    Half-Life from Model Lake :       8702  hours   (362.6 days)

 Removal In Wastewater Treatment:
    Total removal:               5.13  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.94  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.325           7.7          1000       
   Water     19.8            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.378           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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