ChemSpider 2D Image | MFCD00026918 | C17H25NO4

MFCD00026918

  • Molecular FormulaC17H25NO4
  • Average mass307.385 Da
  • Monoisotopic mass307.178345 Da
  • ChemSpider ID73403

More details:

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

230-065-2 [EINECS]
3,3'-(Benzylimino)dipropanoate de diéthyle [French] [ACD/IUPAC Name]
3-[BENZYL-(2-ETHOXYCARBONYL-ETHYL)-AMINO]-PROPIONIC ACID ETHYL ESTER
4-Azaheptanedioic acid, 4-benzyl-, diethyl ester
6938-07-4 [RN]
Diethyl 3,3'-(benzylimino)dipropanoate [ACD/IUPAC Name]
Diethyl-3,3'-(benzylimino)dipropanoat [German] [ACD/IUPAC Name]
MFCD00026918
N-(3-Ethoxy-3-oxopropyl)-N-(phenylmethyl)-β-alanine ethyl ester
N,N-BIS(2-CARBETHOXYETHYL)BENZYLAMINE
More...

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

04.07.6938 [DBID]
NSC53530 [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: 401.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.3±25.9 °C
Index of Refraction: 1.507
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 4.41
ACD/KOC (pH 5.5): 38.65
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 94.42
ACD/KOC (pH 7.4): 826.47
Polar Surface Area: 56 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 285.0±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-005  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  467.2
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.52 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 :   5.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.168E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -8.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8724
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5675  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6830
   Biowin6 (MITI Non-Linear Model):   0.6892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1646
 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):  0.00964 Pa (7.23E-005 mm Hg)
  Log Koa (Koawin est  ): 11.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000311 
       Octanol/air (Koa) model:  0.0713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.9350 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1979
      Log Koc:  3.297 

 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 = 1.450 (BCF = 28.17)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.978E+007  hours   (8.241E+005 days)
    Half-Life from Model Lake : 2.158E+008  hours   (8.99E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.000411        2.45         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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