ChemSpider 2D Image | methyl 4-(dimethylamino)cinnamate | C12H15NO2

methyl 4-(dimethylamino)cinnamate

  • Molecular FormulaC12H15NO2
  • Average mass205.253 Da
  • Monoisotopic mass205.110275 Da
  • ChemSpider ID4944500

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-(Diméthylamino)phényl]acrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-(dimethylamino)phenyl)-, methyl ester
2-Propenoic acid, 3-[4-(dimethylamino)phenyl]-, methyl ester, (2E)- [ACD/Index Name]
4-(Dimethylamino)cinnamic acid methyl ester
7560-48-7 [RN]
Methyl (2E)-3-[4-(dimethylamino)phenyl]acrylate [ACD/IUPAC Name]
methyl 4-(dimethylamino)cinnamate
Methyl-(2E)-3-[4-(dimethylamino)phenyl]acrylat [German] [ACD/IUPAC Name]
[7560-48-7] [RN]
2-PROPENOIC ACID, 3-[4-(DIMETHYLAMINO)PHENYL]-, METHYL ESTER, (E)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 332.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 129.7±14.0 °C
Index of Refraction: 1.582
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.14
ACD/KOC (pH 5.5): 581.18
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.30
ACD/KOC (pH 7.4): 583.08
Polar Surface Area: 30 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 188.4±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00169  (Modified Grain method)
    Subcooled liquid VP: 0.00342 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):  281.5
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -5.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6187
   Biowin2 (Non-Linear Model)     :   0.8755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4069
   Biowin6 (MITI Non-Linear Model):   0.2319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8344
 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):  0.456 Pa (0.00342 mm Hg)
  Log Koa (Koawin est  ): 8.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-006 
       Octanol/air (Koa) model:  3.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000238 
       Mackay model           :  0.000526 
       Octanol/air (Koa) model:  0.00247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.4872 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 225.1472 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.570 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): 0.000382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.3
      Log Koc:  2.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.199E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.831  years  
  Kb Half-Life at pH 7:      18.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.252 (BCF = 17.85)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.275E+004  hours   (531.2 days)
    Half-Life from Model Lake : 1.392E+005  hours   (5800 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.0511          1.1          1000       
   Water     22.3            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.193           8.1e+003     0          
     Persistence Time: 982 hr

Click to predict properties on the Chemicalize site


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