ChemSpider 2D Image | Cinoxate | C14H18O4

Cinoxate

  • Molecular FormulaC14H18O4
  • Average mass250.290 Da
  • Monoisotopic mass250.120514 Da
  • ChemSpider ID4523729
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(2E)-3-(4-Méthoxyphényl)acrylate de 2-éthoxyéthyle [French] [ACD/IUPAC Name]
104-28-9 [RN]
2-Ethoxyethyl (2E)-3-(4-methoxyphenyl)acrylate [ACD/IUPAC Name]
2-ethoxyethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate
2-Ethoxyethyl-(2E)-3-(4-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethoxyethyl ester, (2E)- [ACD/Index Name]
Cinoxate [INN] [USAN] [Wiki]
Cinoxato [Spanish] [INN]
Cinoxatum [Latin]
Giv Tanf [Trade name]
More...

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

BRN 2728232 [DBID]
Caswell No. 427E [DBID]
CCRIS 4813 [DBID]
D03512 [DBID]
EPA Pesticide Chemical Code 076604 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 374.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 164.7±22.4 °C
Index of Refraction: 1.528
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.45
ACD/KOC (pH 5.5): 731.72
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.45
ACD/KOC (pH 7.4): 731.72
Polar Surface Area: 45 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 230.3±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000339  (Modified Grain method)
    MP  (exp database):  -25 deg C
    BP  (exp database):  185.5 @ 2 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  127.4
       log Kow used: 2.65 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L ( deg C)
        Exper. Ref:  MERCK (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.9 mg/L
    Wat Sol (Exper. database match) =  500.00
       Exper. Ref:  MERCK (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-009  atm-m3/mole
   Group Method:   1.90E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.763E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -6.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5871
   Biowin2 (Non-Linear Model)     :   0.9132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7830  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7023
   Biowin6 (MITI Non-Linear Model):   0.6956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3188
 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):  0.0452 Pa (0.000339 mm Hg)
  Log Koa (Koawin est  ): 9.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-005 
       Octanol/air (Koa) model:  0.000531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00239 
       Mackay model           :  0.00528 
       Octanol/air (Koa) model:  0.0407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8061 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  58.4661 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.300 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.195 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): 0.00384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.8
      Log Koc:  2.064 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.468E-002  L/mol-sec
  Kb Half-Life at pH 8:     325.074  days   
  Kb Half-Life at pH 7:       8.900  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.344 (BCF = 22.08)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.875E+005  hours   (2.031E+004 days)
    Half-Life from Model Lake : 5.319E+006  hours   (2.216E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.0141          3.91         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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