ChemSpider 2D Image | N-Cyclopentyl-N-(2-furylmethyl)-1,3-propanediamine | C13H22N2O

N-Cyclopentyl-N-(2-furylmethyl)-1,3-propanediamine

  • Molecular FormulaC13H22N2O
  • Average mass222.327 Da
  • Monoisotopic mass222.173218 Da
  • ChemSpider ID2253054

More details:

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

1,3-Propanediamine, N1-cyclopentyl-N1-(2-furanylmethyl)- [ACD/Index Name]
N'-cyclopentyl-N'-(2-furanylmethyl)propane-1,3-diamine
N-Cyclopentyl-N-(2-furylmethyl)-1,3-propandiamin [German] [ACD/IUPAC Name]
N-Cyclopentyl-N-(2-furylmethyl)-1,3-propanediamine [ACD/IUPAC Name]
N-Cyclopentyl-N-(2-furylméthyl)-1,3-propanediamine [French] [ACD/IUPAC Name]
(3-aminopropyl)cyclopentyl(2-furylmethyl)amine
1,3-propanediamine, N-cyclopentyl-N-(2-furanylmethyl)
1,3-propanediamine, N-cyclopentyl-N-(2-furanylmethyl)-
835891-09-3 [RN]
AC1MG5VA
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 324.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 150.1±22.3 °C
    Index of Refraction: 1.538
    Molar Refractivity: 66.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): -2.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 42 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 43.2±5.0 dyne/cm
    Molar Volume: 212.2±5.0 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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000192  (Modified Grain method)
    Subcooled liquid VP: 0.000913 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):  3005
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.869E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -7.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5903
   Biowin2 (Non-Linear Model)     :   0.2207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2077
   Biowin6 (MITI Non-Linear Model):   0.0644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7177
 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):  0.122 Pa (0.000913 mm Hg)
  Log Koa (Koawin est  ): 9.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-005 
       Octanol/air (Koa) model:  0.00211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000889 
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  0.145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.1904 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4251
      Log Koc:  3.628 

 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 = 1.152 (BCF = 14.21)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+006  hours   (4.983E+004 days)
    Half-Life from Model Lake : 1.305E+007  hours   (5.436E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.00555         1.07         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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