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ChemSpider 2D Image | Curvulin | C12H14O5

Curvulin

  • Molecular FormulaC12H14O5
  • Average mass238.237 Da
  • Monoisotopic mass238.084122 Da
  • ChemSpider ID154182

More details:

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

(2-Acétyl-3,5-dihydroxyphényl)acétate d'éthyle [French] [ACD/IUPAC Name]
19054-27-4 [RN]
Benzeneacetic acid, 2-acetyl-3,5-dihydroxy-, ethyl ester [ACD/Index Name]
Curvulin
Ethyl (2-acetyl-3,5-dihydroxyphenyl)acetate [ACD/IUPAC Name]
Ethyl-(2-acetyl-3,5-dihydroxyphenyl)acetat [German] [ACD/IUPAC Name]
2-acetyl-3,5-dihydroxy-benzeneacetic acid, ethyl ester
2-Acetyl-3,5-dihydroxyphenylacetic acid ethyl ester
Ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB3854
      Cell process/Cytoskeleton & motor proteins/Microtubule Hello Bio HB3854
      Microtubule assembly inhibitor Hello Bio HB3854
      Phytotoxin. Microtubule assembly inhibitor. Similar to curvularin. Hello Bio HB3854

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 404.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 155.3±16.4 °C
Index of Refraction: 1.561
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.16
ACD/KOC (pH 5.5): 398.03
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 21.13
ACD/KOC (pH 7.4): 278.90
Polar Surface Area: 84 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 187.1±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-007  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  1785
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8965e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.388E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -10.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1014
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8283  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6043
   Biowin6 (MITI Non-Linear Model):   0.6197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3317
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  1.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3332 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.2
      Log Koc:  2.295 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.053 (BCF = 1.131)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+009  hours   (8.08E+007 days)
    Half-Life from Model Lake : 2.116E+010  hours   (8.815E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       1.27e-005       1.27         1000       
   Water     22              360          1000       
   Soil      77.9            720          1000       
   Sediment  0.0842          3.24e+003    0          
     Persistence Time: 717 hr

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