ChemSpider 2D Image | Atropic acid | C9H8O2

Atropic acid

  • Molecular FormulaC9H8O2
  • Average mass148.159 Da
  • Monoisotopic mass148.052429 Da
  • ChemSpider ID10816467

More details:

Featured data source
The Merck Index Online

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

(2E)-2-Phenyl-2-propenoic acid
207-753-6 [EINECS]
2-Phenylacrylic acid
2-Phenylacrylicacid
2-phenylprop-2-enoic acid
2-Propenoic acid, 2-phenyl-
492-38-6 [RN]
Acide atropique [French] [ACD/IUPAC Name]
Acrylic acid, 2-phenyl-
Atropasäure [German] [ACD/IUPAC Name]
More...

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

TW16UA35S0 [DBID]
CCRIS 4693 [DBID]
NSC 20987 [DBID]
NSC20987 [DBID]
UNII:TW16UA35S0 [DBID]
UNII-TW16UA35S0 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 267.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 174.5±9.6 °C
Index of Refraction: 1.560
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.43
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 129.9±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00103  (Modified Grain method)
    MP  (exp database):  106.5 deg C
    Subcooled liquid VP: 0.00648 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):  2510
       log Kow used: 2.21 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1300 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  663.5 mg/L
    Wat Sol (Exper. database match) =  1300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.000E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -6.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8778
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2584  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0244  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5060
   Biowin6 (MITI Non-Linear Model):   0.5102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6168
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.864 Pa (0.00648 mm Hg)
  Log Koa (Koawin est  ): 8.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-006 
       Octanol/air (Koa) model:  7.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000125 
       Mackay model           :  0.000278 
       Octanol/air (Koa) model:  0.006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3432 E-12 cm3/molecule-sec
      Half-Life =     0.526 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.309 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.19
      Log Koc:  1.645 

 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: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.525E+004  hours   (2302 days)
    Half-Life from Model Lake : 6.028E+005  hours   (2.512E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.283           6.43         1000       
   Water     23.8            208          1000       
   Soil      75.8            416          1000       
   Sediment  0.0958          1.87e+003    0          
     Persistence Time: 381 hr

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