ChemSpider 2D Image | N,N-Dipentyl-1-pentanaminium | C15H34N

N,N-Dipentyl-1-pentanaminium

  • Molecular FormulaC15H34N
  • Average mass228.437 Da
  • Monoisotopic mass228.268570 Da
  • ChemSpider ID5361125

  • Charge - Charge

More details:

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

1-Pentanaminium, N,N-dipentyl- [ACD/Index Name]
N,N-Dipentyl-1-pentanaminium [ACD/IUPAC Name]
N,N-Dipentyl-1-pentanaminium [German] [ACD/IUPAC Name]
N,N-Dipentyl-1-pentanaminium [French] [ACD/IUPAC Name]
214290-37-6 [RN]

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

ZINC01599570 [DBID]

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

Density:
Boiling Point: 242.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 97.8±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 25.30
ACD/KOC (pH 5.5): 46.76
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 103.14
ACD/KOC (pH 7.4): 190.61
Polar Surface Area: 4 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0331  (Modified Grain method)
    BP  (exp database):  242.5 deg C
    Subcooled liquid VP: 0.0391 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):  2.75
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-003  atm-m3/mole
   Group Method:   4.99E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.602E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -1.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7593
   Biowin2 (Non-Linear Model)     :   0.9564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3368  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0388  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5449
   Biowin6 (MITI Non-Linear Model):   0.5823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1188
 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):  5.21 Pa (0.0391 mm Hg)
  Log Koa (Koawin est  ): 7.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E-007 
       Octanol/air (Koa) model:  4.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.08E-005 
       Mackay model           :  4.6E-005 
       Octanol/air (Koa) model:  0.000375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.4787 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.647E+004
      Log Koc:  4.423 

 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 = 2.867 (BCF = 737)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.00499 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.716  hours
    Half-Life from Model Lake :      145.2  hours   (6.049 days)

 Removal In Wastewater Treatment:
    Total removal:              92.61  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    87.92  percent
    Total to Air:                3.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.304           2.32         1000       
   Water     10.4            208          1000       
   Soil      46.6            416          1000       
   Sediment  42.6            1.87e+003    0          
     Persistence Time: 429 hr

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