ChemSpider 2D Image | 1'-Acetoxychavicol acetate | C13H14O4

1'-Acetoxychavicol acetate

  • Molecular FormulaC13H14O4
  • Average mass234.248 Da
  • Monoisotopic mass234.089203 Da
  • ChemSpider ID106419
  • defined stereocentres - 1 of 1 defined stereocentres


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

(1S)-1-(4-Acetoxyphenyl)-2-propen-1-yl acetate [ACD/IUPAC Name]
(1S)-1-(4-Acetoxyphenyl)-2-propen-1-yl-acetat [German] [ACD/IUPAC Name]
1′-Acetoxychavicol acetate
1'-Acetoxychavicol acetate
52946-22-2 [RN]
Acétate de (1S)-1-(4-acétoxyphényl)-2-propén-1-yle [French] [ACD/IUPAC Name]
Benzenemethanol, 4-(acetyloxy)-α-ethenyl-, acetate, (S)-
Benzenemethanol, 4-(acetyloxy)-α-ethenyl-, acetate, (αS)- [ACD/Index Name]
D,L-1′-Acetoxychavicol Acetate
(?S)-4-(acetyloxy)-?-ethenyl-benzenemethanol, acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SQV3080A20 [DBID]
AIDS184339 [DBID]
AIDS-184339 [DBID]
C10426 [DBID]
CCRIS 7708 [DBID]
CHEBI:469 [DBID]
NSC 26154 [DBID]
UNII:SQV3080A20 [DBID]
UNII-SQV3080A20 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 325.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 157.8±23.0 °C
Index of Refraction: 1.511
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.60
ACD/KOC (pH 5.5): 466.78
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.60
ACD/KOC (pH 7.4): 466.78
Polar Surface Area: 53 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 208.7±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00385  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  233.4
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.084E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -5.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9844
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9619  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9677  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7452
   Biowin6 (MITI Non-Linear Model):   0.8209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4514
 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):  0.513 Pa (0.00385 mm Hg)
  Log Koa (Koawin est  ): 7.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E-006 
       Octanol/air (Koa) model:  7.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000211 
       Mackay model           :  0.000467 
       Octanol/air (Koa) model:  0.000604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8861 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.903 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.2
      Log Koc:  2.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.485E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.401  days   
  Kb Half-Life at pH 7:      54.010  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.187 (BCF = 15.36)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4002  hours   (166.7 days)
    Half-Life from Model Lake : 4.379E+004  hours   (1824 days)

 Removal In Wastewater Treatment:
    Total removal:               2.97  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.513           5.82         1000       
   Water     26.7            360          1000       
   Soil      72.6            720          1000       
   Sediment  0.172           3.24e+003    0          
     Persistence Time: 467 hr




                    

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