ChemSpider 2D Image | 1-[(1R,2R)-2-(4-Methoxyphenyl)cyclopropyl]ethanone | C12H14O2

1-[(1R,2R)-2-(4-Methoxyphenyl)cyclopropyl]ethanone

  • Molecular FormulaC12H14O2
  • Average mass190.238 Da
  • Monoisotopic mass190.099380 Da
  • ChemSpider ID1229304

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(1R,2R)-2-(4-Methoxyphenyl)cyclopropyl]ethanon [German] [ACD/IUPAC Name]
1-[(1R,2R)-2-(4-Methoxyphenyl)cyclopropyl]ethanone [ACD/IUPAC Name]
1-[(1R,2R)-2-(4-Méthoxyphényl)cyclopropyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]- [ACD/Index Name]
30625-68-4 [RN]
MFCD11574943
rac-1-[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]ethan-1-one

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

ZINC01403439 [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: 302.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 132.8±21.4 °C
Index of Refraction: 1.540
Molar Refractivity: 54.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.61
ACD/KOC (pH 5.5): 225.59
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.61
ACD/KOC (pH 7.4): 225.59
Polar Surface Area: 26 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 172.7±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0026  (Modified Grain method)
    Subcooled liquid VP: 0.00589 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):  557.4
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-007  atm-m3/mole
   Group Method:   2.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -5.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8504
   Biowin2 (Non-Linear Model)     :   0.9358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5152
   Biowin6 (MITI Non-Linear Model):   0.5196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0806
 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):  0.785 Pa (0.00589 mm Hg)
  Log Koa (Koawin est  ): 7.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E-006 
       Octanol/air (Koa) model:  6.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000138 
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  0.000498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1287 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.1
      Log Koc:  2.306 

 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 = 1.053 (BCF = 11.3)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3452  hours   (143.9 days)
    Half-Life from Model Lake : 3.778E+004  hours   (1574 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.383           9.46         1000       
   Water     24.8            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 956 hr

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