ChemSpider 2D Image | 5YES121FTL | C7H13NO2

5YES121FTL

  • Molecular FormulaC7H13NO2
  • Average mass143.184 Da
  • Monoisotopic mass143.094635 Da
  • ChemSpider ID16195

More details:






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

2-(Dimethylamino)ethyl acrylate [ACD/IUPAC Name]
2-(dimethylamino)ethyl prop-2-enoate
2-(Dimethylamino)ethyl-acrylat [German] [ACD/IUPAC Name]
219-460-0 [EINECS]
2439-35-2 [RN]
2-Propenoic acid, 2-(dimethylamino)ethyl ester [ACD/Index Name]
5YES121FTL
Acrylate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
2-(Acryloyloxy)ethyl]dimethylamine
2-(N,N-Dimethylamino)ethyl acrylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

330957_ALDRICH [DBID]
AI3-08751 [DBID]
BRN 1099119 [DBID]
CCRIS 4797 [DBID]
NCGC00091752-01 [DBID]
nchembio730-comp16 [DBID]
NSC 20952 [DBID]
NSC20952 [DBID]
UNII:5YES121FTL [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 177.4±23.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 58.9±0.0 °C
Index of Refraction: 1.442
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): -1.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.94
Polar Surface Area: 30 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 149.9±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  64 @ 12 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.586e+005
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4273e+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 :   6.09E-008  atm-m3/mole
   Group Method:   2.28E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.089E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -5.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.024
      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)    :   0.6633
   Biowin6 (MITI Non-Linear Model):   0.7275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3947
 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):  209 Pa (1.57 mm Hg)
  Log Koa (Koawin est  ): 6.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-008 
       Octanol/air (Koa) model:  2.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-007 
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  2.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2567 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.32E-007 (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 :  3.234E-002  L/mol-sec
  Kb Half-Life at pH 8:     248.075  days   
  Kb Half-Life at pH 7:       6.792  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.073E+004  hours   (1280 days)
    Half-Life from Model Lake : 3.353E+005  hours   (1.397E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.222           2.79         1000       
   Water     42.8            360          1000       
   Soil      56.9            720          1000       
   Sediment  0.0802          3.24e+003    0          
     Persistence Time: 421 hr




                    

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