ChemSpider 2D Image | N-(3-Methylbutyl)-1,5-pentanediamine | C10H24N2

N-(3-Methylbutyl)-1,5-pentanediamine

  • Molecular FormulaC10H24N2
  • Average mass172.311 Da
  • Monoisotopic mass172.193954 Da
  • ChemSpider ID177467

More details:

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

1,5-Pentanediamine, N1-(3-methylbutyl)- [ACD/Index Name]
N-(3-Methylbutyl)-1,5-pentandiamin [German] [ACD/IUPAC Name]
N-(3-Methylbutyl)-1,5-pentanediamine [ACD/IUPAC Name]
N-(3-Méthylbutyl)-1,5-pentanediamine [French] [ACD/IUPAC Name]
3773-03-3 [RN]
N'-(3-methylbutyl)pentane-1,5-diamine
N-(3-methylbutyl)pentane-1,5-diamine

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 238.8±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.6±3.0 kJ/mol
    Flash Point: 112.3±22.0 °C
    Index of Refraction: 1.450
    Molar Refractivity: 55.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): -2.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 38 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 30.3±3.0 dyne/cm
    Molar Volume: 206.5±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0304  (Modified Grain method)
    Subcooled liquid VP: 0.0406 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):  7890
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-008  atm-m3/mole
   Group Method:   5.11E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.736E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -6.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9732
   Biowin2 (Non-Linear Model)     :   0.9417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8673  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5621
   Biowin6 (MITI Non-Linear Model):   0.4819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0476
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.41 Pa (0.0406 mm Hg)
  Log Koa (Koawin est  ): 8.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-007 
       Octanol/air (Koa) model:  5.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-005 
       Mackay model           :  4.43E-005 
       Octanol/air (Koa) model:  0.0047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.4250 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2084
      Log Koc:  3.319 

 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 = 1.003 (BCF = 10.07)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.504E+005  hours   (6267 days)
    Half-Life from Model Lake : 1.641E+006  hours   (6.837E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.0666          2.06         1000       
   Water     23.3            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 606 hr

    Click to predict properties on the Chemicalize site


    Advertisement