ChemSpider 2D Image | N-(3-Isopropoxypropyl)-N'-(3-methylbutyl)ethanediamide | C13H26N2O3

N-(3-Isopropoxypropyl)-N'-(3-methylbutyl)ethanediamide

  • Molecular FormulaC13H26N2O3
  • Average mass258.357 Da
  • Monoisotopic mass258.194336 Da
  • ChemSpider ID1503632

More details:

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

Ethanediamide, N1-(3-methylbutyl)-N2-[3-(1-methylethoxy)propyl]- [ACD/Index Name]
N-(3-Isopropoxypropyl)-N'-(3-methylbutyl)ethandiamid [German] [ACD/IUPAC Name]
N-(3-Isopropoxypropyl)-N'-(3-methylbutyl)ethanediamide [ACD/IUPAC Name]
N-(3-Isopropoxypropyl)-N'-(3-méthylbutyl)éthanediamide [French] [ACD/IUPAC Name]
433252-02-9 [RN]
N-(3-ISOPROPOXYPROPYL)-N`-(3-METHYLBUTYL)ETHANEDIAMIDE
N'-(3-methylbutyl)-N-(3-propan-2-yloxypropyl)oxamide
N-(3-methylbutyl)-N'-[3-(propan-2-yloxy)propyl]ethanediamide
N`-(3-METHYLBUTYL)-N-[3-(PROPAN-2-YLOXY)PROPYL]ETHANEDIAMIDE
N1-isopentyl-N2-(3-isopropoxypropyl)ethanediamide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.456
    Molar Refractivity: 71.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.91
    ACD/KOC (pH 5.5): 124.16
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.91
    ACD/KOC (pH 7.4): 124.16
    Polar Surface Area: 67 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 33.3±3.0 dyne/cm
    Molar Volume: 262.1±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 7.03E-007 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):  1112
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9544e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.433E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -9.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6975
   Biowin2 (Non-Linear Model)     :   0.7847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3456
   Biowin6 (MITI Non-Linear Model):   0.2240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0770
 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):  9.37E-005 Pa (7.03E-007 mm Hg)
  Log Koa (Koawin est  ): 10.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.032 
       Octanol/air (Koa) model:  0.0219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.536 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  0.636 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7514 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.61
      Log Koc:  1.193 

 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 = 0.455 (BCF = 2.853)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+008  hours   (4.523E+006 days)
    Half-Life from Model Lake : 1.184E+009  hours   (4.934E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000256        5.38         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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