ChemSpider 2D Image | Pirprofen | C13H14ClNO2

Pirprofen

  • Molecular FormulaC13H14ClNO2
  • Average mass251.709 Da
  • Monoisotopic mass251.071304 Da
  • ChemSpider ID33051

More details:






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

2-[3-Chlor-4-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]propansäure [German] [ACD/IUPAC Name]
2-[3-Chloro-4-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]propanoic acid [ACD/IUPAC Name]
250-805-8 [EINECS]
31793-07-4 [RN]
3717
3-Chloro-4-(2,5-dihydro-1H-pyrrol-1-yl)-a-methylbenzeneacetic Acid
5-20-04-00276 [Beilstein]
Acide 2-[3-chloro-4-(2,5-dihydro-1H-pyrrol-1-yl)phényl]propanoïque [French] [ACD/IUPAC Name]
benzeneacetic acid, 3-chloro-4-(2,5-dihydro-1H-pyrrol-1-yl)-a-methyl-
Benzeneacetic acid, 3-chloro-4-(2,5-dihydro-1H-pyrrol-1-yl)-α-methyl- [ACD/Index Name]
More...

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

BRN 1686438 [DBID]
SU 21524 [DBID]
SU-21524 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 410.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 202.2±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 7.11
ACD/KOC (pH 5.5): 74.50
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.25
Polar Surface Area: 41 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 193.9±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-006  (Modified Grain method)
    MP  (exp database):  99 deg C
    Subcooled liquid VP: 3.77E-005 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):  83.5
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  562.17 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 :   4.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.856E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -7.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3674
   Biowin2 (Non-Linear Model)     :   0.0270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1329
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2886
 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):  0.00503 Pa (3.77E-005 mm Hg)
  Log Koa (Koawin est  ): 11.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000597 
       Octanol/air (Koa) model:  0.0265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0211 
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.68 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.1526 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.1
      Log Koc:  2.150 

 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: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.964E+006  hours   (8.183E+004 days)
    Half-Life from Model Lake : 2.142E+007  hours   (8.927E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.00326         0.834        1000       
   Water     12.5            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.593           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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