ChemSpider 2D Image | N-[3-(Dipropylamino)propyl]-N'-(2-furylmethyl)ethanediamide | C16H27N3O3

N-[3-(Dipropylamino)propyl]-N'-(2-furylmethyl)ethanediamide

  • Molecular FormulaC16H27N3O3
  • Average mass309.404 Da
  • Monoisotopic mass309.205231 Da
  • ChemSpider ID2139198

More details:

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

Ethanediamide, N1-[3-(dipropylamino)propyl]-N2-(2-furanylmethyl)- [ACD/Index Name]
N-[3-(Dipropylamino)propyl]-N'-(2-furylmethyl)ethandiamid [German] [ACD/IUPAC Name]
N-[3-(Dipropylamino)propyl]-N'-(2-furylmethyl)ethanediamide [ACD/IUPAC Name]
N-[3-(Dipropylamino)propyl]-N'-(2-furylméthyl)éthanediamide [French] [ACD/IUPAC Name]
N-(3-Dipropylamino-propyl)-N'-furan-2-ylmethyl-oxalamide
N-[3-(DIPROPYLAMINO)PROPYL]-N`-(FURAN-2-YLMETHYL)ETHANEDIAMIDE
N-[3-(DIPROPYLAMINO)PROPYL]-N`-[(FURAN-2-YL)METHYL]ETHANEDIAMIDE

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

BAS 00795257 [DBID]
BIM-0000669.P001 [DBID]
CBMicro_000817 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.502
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.71
Polar Surface Area: 75 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 289.2±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-008 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):  371.6
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3484e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -12.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8153
   Biowin2 (Non-Linear Model)     :   0.8550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1522  (months      )
   Biowin4 (Primary Survey Model) :   3.5242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2758
   Biowin6 (MITI Non-Linear Model):   0.1003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6454
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 13.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  18.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.2733 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1883
      Log Koc:  3.275 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.620 (BCF = 4.168)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.13E+010  hours   (2.554E+009 days)
    Half-Life from Model Lake : 6.687E+011  hours   (2.786E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.13e-005       1.15         1000       
   Water     29.8            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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