ChemSpider 2D Image | 3-(4-Isopropylphenyl)propanoic acid | C12H16O2

3-(4-Isopropylphenyl)propanoic acid

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID3028336

More details:

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

3-(4-Isopropylphenyl)propanoic acid [ACD/IUPAC Name]
3-(4-Isopropylphenyl)propansäure [German] [ACD/IUPAC Name]
3-(4-Isopropylphenyl)propionic acid
3-[4-(propan-2-yl)phenyl]propanoic acid
58420-21-6 [RN]
Acide 3-(4-isopropylphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-(1-methylethyl)- [ACD/Index Name]
[58420-21-6] [RN]
3-(4-Isopropyl-phenyl)-propionic acid
3-(4-Isopropylphenyl)propionicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01462077 [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: 310.5±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 207.6±14.4 °C
    Index of Refraction: 1.525
    Molar Refractivity: 56.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 33.51
    ACD/KOC (pH 5.5): 242.55
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.84
    Polar Surface Area: 37 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 183.5±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000165  (Modified Grain method)
    Subcooled liquid VP: 0.000754 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):  75.83
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.03 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 :   1.14E-007  atm-m3/mole
   Group Method:   1.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.505E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -5.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8380
   Biowin2 (Non-Linear Model)     :   0.8885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9892  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8189  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3390
   Biowin6 (MITI Non-Linear Model):   0.3093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3048
 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):  0.101 Pa (0.000754 mm Hg)
  Log Koa (Koawin est  ): 9.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-005 
       Octanol/air (Koa) model:  0.00029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.0227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6354 E-12 cm3/molecule-sec
      Half-Life =     1.006 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.5
      Log Koc:  2.377 

 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: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.08E+004  hours   (1700 days)
    Half-Life from Model Lake : 4.452E+005  hours   (1.855E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.282           24.1         1000       
   Water     17.2            360          1000       
   Soil      81.3            720          1000       
   Sediment  1.25            3.24e+003    0          
     Persistence Time: 716 hr

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