ChemSpider 2D Image | Diethyl 3,3'-(isopropylimino)dipropanoate | C13H25NO4

Diethyl 3,3'-(isopropylimino)dipropanoate

  • Molecular FormulaC13H25NO4
  • Average mass259.342 Da
  • Monoisotopic mass259.178345 Da
  • ChemSpider ID255789

More details:

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

16217-23-5 [RN]
3,3'-(Isopropylimino)dipropanoate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 3,3'-(isopropylimino)dipropanoate [ACD/IUPAC Name]
Diethyl-3,3'-(isopropylimino)dipropanoat [German] [ACD/IUPAC Name]
N-(3-Ethoxy-3-oxopropyl)-N-(1-methylethyl)-β-alanine ethyl ester
ethyl 3-[(3-ethoxy-3-oxopropyl)(isopropyl)amino]propanoate
ETHYL3-[(3-ETHOXY-3-OXOPROPYL)(ISOPROPYL)AMINO]PROPANOATE
MFCD00177957 [MDL number]

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

NSC152382 [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: 320.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 147.6±23.7 °C
Index of Refraction: 1.452
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 4.26
ACD/KOC (pH 7.4): 60.13
Polar Surface Area: 56 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 257.7±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00455  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4245
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5536 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 :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.658E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7672
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7907
   Biowin6 (MITI Non-Linear Model):   0.8384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2233
 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):  0.607 Pa (0.00455 mm Hg)
  Log Koa (Koawin est  ): 9.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-006 
       Octanol/air (Koa) model:  0.000519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000179 
       Mackay model           :  0.000395 
       Octanol/air (Koa) model:  0.0399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7802 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.2
      Log Koc:  2.156 

 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 = 0.835 (BCF = 6.832)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.344E+005  hours   (3.477E+004 days)
    Half-Life from Model Lake : 9.103E+006  hours   (3.793E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.0101          2.34         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0907          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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