ChemSpider 2D Image | Dimethyl ((dimethylamino)methylene)malonate | C8H13NO4

Dimethyl ((dimethylamino)methylene)malonate

  • Molecular FormulaC8H13NO4
  • Average mass187.193 Da
  • Monoisotopic mass187.084457 Da
  • ChemSpider ID516022

More details:

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

[(Diméthylamino)méthylène]malonate de diméthyle [French] [ACD/IUPAC Name]
18856-69-4 [RN]
Dimethyl ((dimethylamino)methylene)malonate
Dimethyl [(dimethylamino)methylene]malonate [ACD/IUPAC Name]
Dimethyl 2-[(dimethylamino)methylene]malonate
Dimethyl-[(dimethylamino)methylen]malonat [German] [ACD/IUPAC Name]
Dimethyl-N,N-dimethylaminomethylenemalonate
Propanedioic acid, 2-[(dimethylamino)methylene]-, dimethyl ester [ACD/Index Name]
1,3-DIMETHYL 2-[(DIMETHYLAMINO)METHYLIDENE]PROPANEDIOATE
AC1LC3BC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02516960 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 202.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 76.1±24.6 °C
Index of Refraction: 1.462
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 40.51
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.75
Polar Surface Area: 56 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 168.2±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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.252  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.207E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -8.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8015
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8111  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7657
   Biowin6 (MITI Non-Linear Model):   0.7825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2869
 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):  30.9 Pa (0.232 mm Hg)
  Log Koa (Koawin est  ): 7.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-008 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.5E-006 
       Mackay model           :  7.76E-006 
       Octanol/air (Koa) model:  0.000939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.3520 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.703 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): 5.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.563E+006  hours   (2.318E+005 days)
    Half-Life from Model Lake : 6.069E+007  hours   (2.529E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00336         3.33         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

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