ChemSpider 2D Image | (S)-ibuprofenamide | C13H19NO

(S)-ibuprofenamide

  • Molecular FormulaC13H19NO
  • Average mass205.296 Da
  • Monoisotopic mass205.146667 Da
  • ChemSpider ID624598

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(4-Isobutylphenyl)propanamid [German] [ACD/IUPAC Name]
(2S)-2-(4-Isobutylphenyl)propanamide [ACD/IUPAC Name]
(2S)-2-(4-Isobutylphényl)propanamide [French] [ACD/IUPAC Name]
(2S)-2-[4-(2-methylpropyl)phenyl]propanamide
(S)-ibuprofenamide
121839-86-9 [RN]
Benzeneacetamide, α-methyl-4-(2-methylpropyl)-, (αS)- [ACD/Index Name]
(2RS)-2-[4-(2-METHYLPROPYL)PHENYL]PROPANAMIDE
(2S)-2-(4-isobutylphenyl)propionamide
(S)-2-(4-Isobutyl-phenyl)-propionamide
More...

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

1XJS2M4809 [DBID]
UNII:1XJS2M4809 [DBID]
UNII-1XJS2M4809 [DBID]
ZINC00112494 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 356.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 169.1±22.1 °C
Index of Refraction: 1.520
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.81
ACD/KOC (pH 5.5): 1267.63
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.81
ACD/KOC (pH 7.4): 1267.63
Polar Surface Area: 43 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 206.5±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  134.4
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.412E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -6.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9693
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1460
   Biowin6 (MITI Non-Linear Model):   0.1258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7212
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 9.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.00157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6854 E-12 cm3/molecule-sec
      Half-Life =     0.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3434
      Log Koc:  3.536 

 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 = 1.541 (BCF = 34.75)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.706E+005  hours   (1.128E+004 days)
    Half-Life from Model Lake : 2.952E+006  hours   (1.23E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.0233          18.8         1000       
   Water     13.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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