ChemSpider 2D Image | 4570 | C13H17NO2

4570

  • Molecular FormulaC13H17NO2
  • Average mass219.280 Da
  • Monoisotopic mass219.125931 Da
  • ChemSpider ID2013

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Featured data source



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

2-{4-[(2-Methyl-2-propen-1-yl)amino]phenyl}propanoic acid [ACD/IUPAC Name]
2-{4-[(2-Methyl-2-propen-1-yl)amino]phenyl}propansäure [German] [ACD/IUPAC Name]
2-{4-[(2-Methylprop-2-en-1-yl)amino]phenyl}propanoic acid
254-604-6 [EINECS]
2K06B7892T
39718-89-3 [RN]
4570
Acide 2-{4-[(2-méthyl-2-propén-1-yl)amino]phényl}propanoïque [French] [ACD/IUPAC Name]
Alminoprofen
ALMINOPROFEN, (-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0255AHR9GJ [DBID]
4820D59WLM [DBID]
UNII:0255AHR9GJ [DBID]
UNII:4820D59WLM [DBID]
BRN 2373633 [DBID]
D01513 [DBID]
EB 382 [DBID]
EB-382 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 373.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 179.4±24.6 °C
Index of Refraction: 1.571
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 10.89
ACD/KOC (pH 5.5): 108.63
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.99
Polar Surface Area: 49 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 198.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-005  (Modified Grain method)
    MP  (exp database):  107 deg C
    Subcooled liquid VP: 0.000138 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):  305.6
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1177.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -8.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5368
   Biowin2 (Non-Linear Model)     :   0.3117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8694  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1690
   Biowin6 (MITI Non-Linear Model):   0.0673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0018
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 11.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.0475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.792 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.6979 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.129 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.31
      Log Koc:  1.960 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.253E+006  hours   (3.855E+005 days)
    Half-Life from Model Lake : 1.009E+008  hours   (4.206E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.00166         2.06         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.227           3.24e+003    0          
     Persistence Time: 766 hr




                    

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