ChemSpider 2D Image | amiloxate | C15H20O3

amiloxate

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID1266578
  • Double-bond stereo - Double-bond stereo


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

(2E)-3-(4-Méthoxyphényl)acrylate de 3-méthylbutyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-methoxyphenyl)-, 3-methylbutyl ester [ACD/Index Name]
2-Propenoic acid, 3-(4-methoxyphenyl)-, 3-methylbutyl ester, (2E)- [ACD/Index Name]
3-(4-methoxyphenyl)-2-propenoic acid 3-methylbutyl ester
3-Methylbutyl (2E)-3-(4-methoxyphenyl)acrylate [ACD/IUPAC Name]
3-Methylbutyl 3-(4-methoxyphenyl)-2-propenoate
3-Methylbutyl-(2E)-3-(4-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
71617-10-2 [RN]
7938
More...

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

376KTP06K8 [DBID]
AI3-05552 [DBID]
BRN 3132627 [DBID]
D02904 [DBID]
E 1000 [DBID]
NSC408332 [DBID]
UNII:376KTP06K8 [DBID]
UNII-376KTP06K8 [DBID]
ZINC01600509 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 362.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 151.6±15.5 °C
Index of Refraction: 1.524
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 278.77
ACD/KOC (pH 5.5): 1958.45
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 278.77
ACD/KOC (pH 7.4): 1958.45
Polar Surface Area: 36 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 240.8±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000188  (Modified Grain method)
    Subcooled liquid VP: 0.000528 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):  4.858
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-007  atm-m3/mole
   Group Method:   3.01E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -4.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9354
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7955  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6070
   Biowin6 (MITI Non-Linear Model):   0.6179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3046
 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):  0.0704 Pa (0.000528 mm Hg)
  Log Koa (Koawin est  ): 8.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E-005 
       Octanol/air (Koa) model:  0.000169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.0133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7587 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  49.4187 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.745 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.597 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1784
      Log Koc:  3.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.614E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.285  years  
  Kb Half-Life at pH 7:      22.845  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.633 (BCF = 429.7)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      308.1  hours   (12.84 days)
    Half-Life from Model Lake :       3493  hours   (145.6 days)

 Removal In Wastewater Treatment:
    Total removal:              46.95  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.41  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.181           4.54         1000       
   Water     15.9            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  8.06            8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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