ChemSpider 2D Image | N-(2-Pentanyl)-1-pentanamine | C10H23N

N-(2-Pentanyl)-1-pentanamine

  • Molecular FormulaC10H23N
  • Average mass157.296 Da
  • Monoisotopic mass157.183044 Da
  • ChemSpider ID97606

More details:

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

1-Pentanamine, N-(1-methylbutyl)- [ACD/Index Name]
N-(2-Pentanyl)-1-pentanamin [German] [ACD/IUPAC Name]
N-(2-Pentanyl)-1-pentanamine [ACD/IUPAC Name]
N-(2-Pentanyl)-1-pentanamine [French] [ACD/IUPAC Name]
(pentan-2-yl)(pentyl)amine
1019518-65-0 [RN]
61361-18-0 [RN]
MFCD11141204 [MDL number]
n-(pentan-2-yl)pentan-1-amine
pentan-2-yl(pentyl)amine

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

Density: 0.8±0.1 g/cm3
Boiling Point: 193.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 55.6±9.3 °C
Index of Refraction: 1.426
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.07
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.65
Polar Surface Area: 12 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 202.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.562  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  513.5
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  736.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.265E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -2.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9349
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9331  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5245
   Biowin6 (MITI Non-Linear Model):   0.5586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4470
 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):  68.3 Pa (0.512 mm Hg)
  Log Koa (Koawin est  ): 5.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-008 
       Octanol/air (Koa) model:  1.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.59E-006 
       Mackay model           :  3.52E-006 
       Octanol/air (Koa) model:  1.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.9143 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1576
      Log Koc:  3.197 

 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 = 2.136 (BCF = 136.7)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.00016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.869  hours
    Half-Life from Model Lake :      169.2  hours   (7.05 days)

 Removal In Wastewater Treatment:
    Total removal:              23.31  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    17.03  percent
    Total to Air:                6.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.34            2.49         1000       
   Water     19.8            360          1000       
   Soil      78.6            720          1000       
   Sediment  1.27            3.24e+003    0          
     Persistence Time: 432 hr

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