ChemSpider 2D Image | cis-chrysanthemic acid | C10H16O2

cis-chrysanthemic acid

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID19543
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1S,3R)-2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R)-2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylic acid [ACD/IUPAC Name]
15259-78-6 [RN]
247-994-4 [EINECS]
26771-06-2 [RN]
2935-23-1 [RN]
Acide (1S,3R)-2,2-diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarboxylique [French] [ACD/IUPAC Name]
cis-(-)-chrysanthemic acid
cis-chrysanthemic acid
cis-Chrysanthemum Monocarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TFK3B71TRY [DBID]
BRN 2043419 [DBID]
BRN 2043420 [DBID]
BRN 2326292 [DBID]
NCIMech_000061 [DBID]
UNII:TFK3B71TRY [DBID]
UNII-1J3B3RQ0Q8 [DBID]
UNII-TFK3B71TRY [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: 246.4±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 53.2±6.0 kJ/mol
    Flash Point: 119.0±18.9 °C
    Index of Refraction: 1.547
    Molar Refractivity: 49.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 48.83
    ACD/KOC (pH 5.5): 384.17
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.77
    Polar Surface Area: 37 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 156.1±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) =  3.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  264.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  61.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00925  (Modified Grain method)
        MP  (exp database):  41 deg C
        Subcooled liquid VP: 0.0129 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):  164
           log Kow used: 3.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1016.8 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 :   2.42E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.249E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.49  (KowWin est)
      Log Kaw used:  -4.005  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.495
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5562
       Biowin2 (Non-Linear Model)     :   0.3869
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9799  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8371  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4931
       Biowin6 (MITI Non-Linear Model):   0.2788
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3757
     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):  1.72 Pa (0.0129 mm Hg)
      Log Koa (Koawin est  ): 7.495
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.74E-006 
           Octanol/air (Koa) model:  7.67E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  6.3E-005 
           Mackay model           :  0.00014 
           Octanol/air (Koa) model:  0.000614 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  88.1293 E-12 cm3/molecule-sec
          Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.456 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
          Half-Life =     0.027 Days (at 7E11 mol/cm3)
          Half-Life =     38.378 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.000101 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  53.41
          Log Koc:  1.728 
    
     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: 3.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      315.1  hours   (13.13 days)
        Half-Life from Model Lake :       3547  hours   (147.8 days)
    
     Removal In Wastewater Treatment:
        Total removal:              12.92  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.62  percent
        Total to Air:                0.12  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0547          0.524        1000       
       Water     24.6            360          1000       
       Soil      74.3            720          1000       
       Sediment  1.07            3.24e+003    0          
         Persistence Time: 462 hr
    
    
    
    
                        

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