ChemSpider 2D Image | Dimethyl [(2E)-3-(dicyclohexylamino)-2-propen-1-ylidene]malonate | C20H31NO4

Dimethyl [(2E)-3-(dicyclohexylamino)-2-propen-1-ylidene]malonate

  • Molecular FormulaC20H31NO4
  • Average mass349.464 Da
  • Monoisotopic mass349.225311 Da
  • ChemSpider ID4500688

  • Double-bond stereo - Double-bond stereo

More details:

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

[(2E)-3-(Dicyclohexylamino)-2-propén-1-ylidène]malonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl [(2E)-3-(dicyclohexylamino)-2-propen-1-ylidene]malonate [ACD/IUPAC Name]
Dimethyl-[(2E)-3-(dicyclohexylamino)-2-propen-1-yliden]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[(2E)-3-(dicyclohexylamino)-2-propen-1-ylidene]-, dimethyl ester [ACD/Index Name]
DIMETHYL 2-[(E)-3-(DICYCLOHEXYLAMINO)PROP-2-ENYLIDENE]PROPANEDIOATE

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

BIM-0034505.P001 [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: 432.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.5±26.8 °C
Index of Refraction: 1.522
Molar Refractivity: 97.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 21.49
ACD/KOC (pH 5.5): 110.10
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 474.54
ACD/KOC (pH 7.4): 2431.76
Polar Surface Area: 56 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 320.1±5.0 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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-006  (Modified Grain method)
    Subcooled liquid VP: 1.06E-005 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):  5.489
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  276.76 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 :   5.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.096E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -7.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7243
   Biowin2 (Non-Linear Model)     :   0.9817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5166
   Biowin6 (MITI Non-Linear Model):   0.2176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3960
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 12.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.1222 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.861 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  509.9
      Log Koc:  2.707 

 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 = 2.964 (BCF = 920.5)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.827E+006  hours   (7.613E+004 days)
    Half-Life from Model Lake : 1.993E+007  hours   (8.306E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.00394         1.64         1000       
   Water     9.47            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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