ChemSpider 2D Image | Benzoylcyclopropane | C10H10O

Benzoylcyclopropane

  • Molecular FormulaC10H10O
  • Average mass146.186 Da
  • Monoisotopic mass146.073166 Da
  • ChemSpider ID69475

More details:






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

222-458-2 [EINECS]
3481-02-5 [RN]
Benzoylcyclopropane
Cyclopropyl phenyl ketone
Cyclopropyl(phenyl)methanon [German] [ACD/IUPAC Name]
Cyclopropyl(phenyl)methanone [ACD/IUPAC Name]
Cyclopropyl(phényl)méthanone [French] [ACD/IUPAC Name]
Cyclopropyl-phenyl-methanone
Ketone, cyclopropyl phenyl
Methanone, cyclopropylphenyl- [ACD/Index Name]
More...

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

MFCD00001294 [DBID]
05.02.3481 [DBID]
125512_ALDRICH [DBID]
3481/2/5 0:00:00 [DBID]
CCRIS 4693 [DBID]
NSC10743 [DBID]
ZINC01712445 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 242.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.582
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.31
ACD/KOC (pH 5.5): 428.07
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.31
ACD/KOC (pH 7.4): 428.07
Polar Surface Area: 17 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 130.3±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0709  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -7.9 deg C
    BP  (exp database):  122 @ 15 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  612.9
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1011.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-006  atm-m3/mole
   Group Method:   3.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.225E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -3.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8129
   Biowin2 (Non-Linear Model)     :   0.9071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4880
   Biowin6 (MITI Non-Linear Model):   0.5208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0154
 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):  8.93 Pa (0.067 mm Hg)
  Log Koa (Koawin est  ): 5.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-007 
       Octanol/air (Koa) model:  2.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-005 
       Mackay model           :  2.69E-005 
       Octanol/air (Koa) model:  1.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0007 E-12 cm3/molecule-sec
      Half-Life =     5.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.7
      Log Koc:  2.235 

 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 = 0.362 (BCF = 2.301)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      183.7  hours   (7.653 days)
    Half-Life from Model Lake :       2105  hours   (87.72 days)

 Removal In Wastewater Treatment:
    Total removal:               3.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.39            128          1000       
   Water     26.4            360          1000       
   Soil      69              720          1000       
   Sediment  0.175           3.24e+003    0          
     Persistence Time: 473 hr




                    

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