ChemSpider 2D Image | 1-Phenylcyclopropanecarboxylic acid | C10H10O2

1-Phenylcyclopropanecarboxylic acid

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID72450

More details:






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

1-Phenyl-1-cyclopropanecarboxylic acid
1-Phenylcyclopropancarbonsäure [German] [ACD/IUPAC Name]
1-phenylcyclopropane-1-carboxylic acid
1-Phenylcyclopropanecarboxylic acid [ACD/IUPAC Name]
1-Phenyl-cyclopropanecarboxylic acid
228-090-9 [EINECS]
6120-95-2 [RN]
Acide 1-phénylcyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 1-phenyl- [ACD/Index Name]
??1-phenyl-1-cyclopropanecarboxylic acid
More...

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

MFCD00001288 [DBID]
160075_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC154619 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-20312]
    • Safety:

      20/21/22 Novochemy [NC-20312]
      20/21/36/37/39 Novochemy [NC-20312]
      26-37 Alfa Aesar H27525
      36/37/38 Alfa Aesar H27525
      GHS07; GHS09 Novochemy [NC-20312]
      H304; H332; H403 Novochemy [NC-20312]
      H315-H319-H335 Alfa Aesar H27525
      IRRITANT Matrix Scientific 024751
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27525
      P309+P311; P211; P242 Novochemy [NC-20312]
      R22 Novochemy [NC-20312]
      TBC SynQuest 2621-1-90
      Warning Alfa Aesar H27525
      Warning Novochemy [NC-20312]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27525
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 309.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 141.2±16.7 °C
Index of Refraction: 1.608
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.35
ACD/LogD (pH 7.4): -1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 128.1±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000814  (Modified Grain method)
    Subcooled liquid VP: 0.00288 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):  2252
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1519.6 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 :   3.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.714E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -5.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6872
   Biowin2 (Non-Linear Model)     :   0.8061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0152  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5590
   Biowin6 (MITI Non-Linear Model):   0.6108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1896
 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):  0.384 Pa (0.00288 mm Hg)
  Log Koa (Koawin est  ): 8.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-006 
       Octanol/air (Koa) model:  2.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000282 
       Mackay model           :  0.000625 
       Octanol/air (Koa) model:  0.00216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8723 E-12 cm3/molecule-sec
      Half-Life =     2.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.64
      Log Koc:  1.933 

 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: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.168E+004  hours   (903.2 days)
    Half-Life from Model Lake : 2.366E+005  hours   (9858 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.528           52.7         1000       
   Water     22.3            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.0985          3.24e+003    0          
     Persistence Time: 660 hr




                    

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