ChemSpider 2D Image | (1R,2S)-2-(3,4-Dimethoxybenzoyl)cyclohexanecarboxylic acid | C16H20O5

(1R,2S)-2-(3,4-Dimethoxybenzoyl)cyclohexanecarboxylic acid

  • Molecular FormulaC16H20O5
  • Average mass292.327 Da
  • Monoisotopic mass292.131073 Da
  • ChemSpider ID9077678
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,2S)-2-(3,4-Dimethoxybenzoyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,2S)-2-(3,4-Dimethoxybenzoyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,2S)-2-(3,4-diméthoxybenzoyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-(3,4-dimethoxybenzoyl)-, (1R,2S)- [ACD/Index Name]
210467-65-5 [RN]
415927-31-0 [RN]
carboxylic acid
cis-2-(3,4-Dimethoxybenzoyl)cyclohexane-1-
cis-2-(3,4-Dimethoxybenzoyl)cyclohexane-1-carboxylic acid
cis-2-(3,4-Dimethoxybenzoyl)cyclohexanecarboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 475.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 174.1±22.2 °C
    Index of Refraction: 1.543
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 2.43
    ACD/KOC (pH 5.5): 32.43
    ACD/LogD (pH 7.4): -0.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 243.7±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) =  2.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  421.93  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.22E-008  (Modified Grain method)
        Subcooled liquid VP: 2.42E-006 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):  145.9
           log Kow used: 2.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  438.34 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 :   4.64E-013  atm-m3/mole
       Group Method:   1.09E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.167E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.77  (KowWin est)
      Log Kaw used:  -10.722  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.492
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9517
       Biowin2 (Non-Linear Model)     :   0.9719
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7790  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9436  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6611
       Biowin6 (MITI Non-Linear Model):   0.4468
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1404
     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):  0.000323 Pa (2.42E-006 mm Hg)
      Log Koa (Koawin est  ): 13.492
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0093 
           Octanol/air (Koa) model:  7.62 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.251 
           Mackay model           :  0.427 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  37.0363 E-12 cm3/molecule-sec
          Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.466 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.339 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  49.83
          Log Koc:  1.697 
    
     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: 2.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.09E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 9.184E+007  hours   (3.827E+006 days)
        Half-Life from Model Lake : 1.002E+009  hours   (4.174E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.15  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.04  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       0.000277        6.93         1000       
       Water     17.5            360          1000       
       Soil      82.3            720          1000       
       Sediment  0.192           3.24e+003    0          
         Persistence Time: 766 hr
    
    
    
    
                        

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