ChemSpider 2D Image | (Cyclopropylethynyl)benzene | C11H10

(Cyclopropylethynyl)benzene

  • Molecular FormulaC11H10
  • Average mass142.197 Da
  • Monoisotopic mass142.078247 Da
  • ChemSpider ID9063288

More details:






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

(Cyclopropylethinyl)benzol [German] [ACD/IUPAC Name]
(Cyclopropylethynyl)benzene [ACD/IUPAC Name]
(Cyclopropyléthynyl)benzène [French] [ACD/IUPAC Name]
Benzene, (2-cyclopropylethynyl)- [ACD/Index Name]
21777-85-5 [RN]
MFCD22687345
phenylethynylcyclo propane

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

Density: 1.0±0.1 g/cm3
Boiling Point: 233.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.1±0.8 kJ/mol
Flash Point: 91.3±5.9 °C
Index of Refraction: 1.582
Molar Refractivity: 45.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 219.27
ACD/KOC (pH 5.5): 1649.23
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 219.27
ACD/KOC (pH 7.4): 1649.23
Polar Surface Area: 0 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 137.3±5.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0568  (Modified Grain method)
    Subcooled liquid VP: 0.083 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):  68.61
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -1.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8079
   Biowin2 (Non-Linear Model)     :   0.9421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9069  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3821
   Biowin6 (MITI Non-Linear Model):   0.3463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3765
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8205
     BioHC Half-Life (days)     :   6.6143

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  11.1 Pa (0.083 mm Hg)
  Log Koa (Koawin est  ): 5.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-007 
       Octanol/air (Koa) model:  3.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.79E-006 
       Mackay model           :  2.17E-005 
       Octanol/air (Koa) model:  3.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1352 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.57E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3320
      Log Koc:  3.521 

 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 = 2.075 (BCF = 118.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000615 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.352  hours
    Half-Life from Model Lake :      125.6  hours   (5.235 days)

 Removal In Wastewater Treatment:
    Total removal:              32.12  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    13.89  percent
    Total to Air:               18.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.37            9.02         1000       
   Water     17.7            360          1000       
   Soil      80              720          1000       
   Sediment  0.962           3.24e+003    0          
     Persistence Time: 403 hr




                    

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