ChemSpider 2D Image | Diethyl {amino[(2-hydroxyethyl)amino]methylene}malonate | C10H18N2O5

Diethyl {amino[(2-hydroxyethyl)amino]methylene}malonate

  • Molecular FormulaC10H18N2O5
  • Average mass246.260 Da
  • Monoisotopic mass246.121567 Da
  • ChemSpider ID1649443

More details:






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

{Amino[(2-hydroxyéthyl)amino]méthylène}malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {amino[(2-hydroxyethyl)amino]methylene}malonate [ACD/IUPAC Name]
Diethyl-{amino[(2-hydroxyethyl)amino]methylen}malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[amino[(2-hydroxyethyl)amino]methylene]-, diethyl ester [ACD/Index Name]
2-[Amino-(2-hydroxy-ethylamino)-methylene]-malonic acid diethyl ester
diethyl {amino[(2-hydroxyethyl)amino]methylidene}propanedioate
DIETHYL 2-(AMINO[(2-HYDROXYETHYL)AMINO]METHYLENE)MALONATE
Diethyl 2-{amino[(2-hydroxyethyl)amino]methylene}malonate
diethyl 2-{amino[(2-hydroxyethyl)amino]methylene}propane-1,3-dioate

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

BIM-0017590.P001 [DBID]
CBMicro_017360 [DBID]
CDS1_003856 [DBID]
DivK1c_004896 [DBID]
ZINC02854381 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.2±6.0 kJ/mol
Flash Point: 195.6±27.9 °C
Index of Refraction: 1.504
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.24
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.25
Polar Surface Area: 111 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 203.8±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) =  -1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-006  (Modified Grain method)
    Subcooled liquid VP: 6.31E-006 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):  1e+006
       log Kow used: -1.57 (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 :   3.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.57  (KowWin est)
  Log Kaw used:  -13.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4451
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1442  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1664  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0932
   Biowin6 (MITI Non-Linear Model):   0.9242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6119
 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):  0.000841 Pa (6.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.0193 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 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): 0.168 (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 :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.418E+012  hours   (1.007E+011 days)
    Half-Life from Model Lake : 2.638E+013  hours   (1.099E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.02e-008       2.36         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement