ChemSpider 2D Image | Diethyl 3,3'-(methylimino)dipropanoate | C11H21NO4

Diethyl 3,3'-(methylimino)dipropanoate

  • Molecular FormulaC11H21NO4
  • Average mass231.289 Da
  • Monoisotopic mass231.147064 Da
  • ChemSpider ID198742

More details:

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

3,3'-(Méthylimino)dipropanoate de diéthyle [French] [ACD/IUPAC Name]
6315-60-2 [RN]
Diethyl 3,3'-(methylimino)dipropanoate [ACD/IUPAC Name]
Diethyl 3,3'-(methylimino)dipropionate
Diethyl-3,3'-(methylimino)dipropanoat [German] [ACD/IUPAC Name]
ethyl 3-[(3-ethoxy-3-oxopropyl)(methyl)amino]propanoate
N-(3-Ethoxy-3-oxopropyl)-N-methyl-β-alanine ethyl ester
n,n-di-(β-carboethoxyethyl)methylamine
(2S)-2-(benzoyloxy)-3-Pentanone
[6315-60-2] [RN]
More...

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

AIDS018680 [DBID]
AIDS-018680 [DBID]
CCRIS 4693 [DBID]
MFCD00026916 [DBID]
NSC21230 [DBID]
NSC69093 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 291.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 130.2±23.2 °C
Index of Refraction: 1.450
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 28.43
Polar Surface Area: 56 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 224.3±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0149  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.618e+004
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34936 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-010  atm-m3/mole
   Group Method:   5.11E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -7.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7805
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9244
   Biowin6 (MITI Non-Linear Model):   0.9267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0222
 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):  1.99 Pa (0.0149 mm Hg)
  Log Koa (Koawin est  ): 8.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  0.000112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-005 
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.0089 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6685 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.97
      Log Koc:  1.672 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.164E-001  L/mol-sec
  Kb Half-Life at pH 8:      68.905  days   
  Kb Half-Life at pH 7:       1.887  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.135 (BCF = 1.364)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.742E+007  hours   (7.26E+005 days)
    Half-Life from Model Lake : 1.901E+008  hours   (7.92E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000649        2.77         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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