ChemSpider 2D Image | Ethyl (E)-3-(dimethylamino)acrylate | C7H13NO2

Ethyl (E)-3-(dimethylamino)acrylate

  • Molecular FormulaC7H13NO2
  • Average mass143.184 Da
  • Monoisotopic mass143.094635 Da
  • ChemSpider ID4520292
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(Diméthylamino)acrylate d'éthyle [French] [ACD/IUPAC Name]
(E)-3-(Dimethylamino)-2-propenoic acid ethyl ester
1117-37-9 [RN]
2OV1U1N1&1 &&E or trans Form [WLN]
2-Propenoic acid, 3-(dimethylamino)-, ethyl ester, (2E)- [ACD/Index Name]
402-650-4 [EINECS]
Ethyl (2E)-3-(dimethylamino)-2-propenoate
Ethyl (2E)-3-(dimethylamino)acrylate [ACD/IUPAC Name]
Ethyl (2E)-3-(dimethylamino)prop-2-enoate [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 185.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 68.9±13.5 °C
Index of Refraction: 1.452
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 30.00
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.47
ACD/KOC (pH 7.4): 66.12
Polar Surface Area: 30 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 148.4±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.185e+005
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1899e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.267E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -5.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6483
   Biowin2 (Non-Linear Model)     :   0.9444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7682  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6081
   Biowin6 (MITI Non-Linear Model):   0.6326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4267
 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):  143 Pa (1.07 mm Hg)
  Log Koa (Koawin est  ): 5.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-008 
       Octanol/air (Koa) model:  1.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-007 
       Mackay model           :  1.68E-006 
       Octanol/air (Koa) model:  8.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0353 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  83.6313 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.565 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.535 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.42
      Log Koc:  1.422 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.835E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.486  years  
  Kb Half-Life at pH 7:      24.859  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5518  hours   (229.9 days)
    Half-Life from Model Lake : 6.029E+004  hours   (2512 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.385           3.1          1000       
   Water     46              360          1000       
   Soil      53.6            720          1000       
   Sediment  0.0859          3.24e+003    0          
     Persistence Time: 362 hr




                    

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