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Search term: LNIFCHLLDTWCIH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Ethyl (1R,2S)-2-(4-methoxyphenyl)cyclopropanecarboxylate | C13H16O3

Ethyl (1R,2S)-2-(4-methoxyphenyl)cyclopropanecarboxylate

  • Molecular FormulaC13H16O3
  • Average mass220.264 Da
  • Monoisotopic mass220.109940 Da
  • ChemSpider ID714722

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2S)-2-(4-Méthoxyphényl)cyclopropanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2-(4-methoxyphenyl)-, ethyl ester, (1R,2S)- [ACD/Index Name]
Ethyl (1R,2S)-2-(4-methoxyphenyl)cyclopropanecarboxylate [ACD/IUPAC Name]
Ethyl-(1R,2S)-2-(4-methoxyphenyl)cyclopropancarboxylat [German] [ACD/IUPAC Name]
207279-34-3 [RN]
67478-53-9 [RN]
AC1LGAK9
Cis-ethyl 2-(4-methoxyphenyl)cyclopropanecarboxylate
Ethyl(1R,2R)-2-(4-Methoxyphenyl)cyclopropanecarboxylate

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

ZINC00332670 [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: 309.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 126.3±20.5 °C
Index of Refraction: 1.531
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.18
ACD/KOC (pH 5.5): 638.00
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.18
ACD/KOC (pH 7.4): 638.00
Polar Surface Area: 36 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 195.5±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000763  (Modified Grain method)
    Subcooled liquid VP: 0.00205 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):  44.93
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-007  atm-m3/mole
   Group Method:   9.30E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.922E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -4.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0034
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7675  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7013
   Biowin6 (MITI Non-Linear Model):   0.7780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5091
 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):  0.273 Pa (0.00205 mm Hg)
  Log Koa (Koawin est  ): 7.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  1.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000396 
       Mackay model           :  0.000877 
       Octanol/air (Koa) model:  0.00133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4738 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  625.6
      Log Koc:  2.796 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.201E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.829  years  
  Kb Half-Life at pH 7:      18.293  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.249 (BCF = 1.775)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      935.9  hours   (38.99 days)
    Half-Life from Model Lake : 1.033E+004  hours   (430.6 days)

 Removal In Wastewater Treatment:
    Total removal:              10.62  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.349           9.01         1000       
   Water     18.1            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.986           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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