ChemSpider 2D Image | N-PROPYLPENTANAMINE | C8H19N

N-PROPYLPENTANAMINE

  • Molecular FormulaC8H19N
  • Average mass129.243 Da
  • Monoisotopic mass129.151749 Da
  • ChemSpider ID43195

More details:






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

1-Pentanamine, N-propyl- [ACD/Index Name]
N-Propyl-1-pentanamin [German] [ACD/IUPAC Name]
N-Propyl-1-pentanamine [ACD/IUPAC Name]
N-Propyl-1-pentanamine [French] [ACD/IUPAC Name]
N-PROPYLPENTANAMINE
20193-22-0 [RN]
64890-90-0 [RN]
PENTYL(PROPYL)AMINE
propylamyl-amine
  • Gas Chromatography
    • Retention Index (Kovats):

      947 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 20193220; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, N.L.; Svetlova, N.I.; Grigor'eva, D.N., Gas-chromatographic separation of secondary normal alphatic amines, J. Anal. Chem. USSR (Engl. Transl.), 35(10), 1980, 1280-1285, In original 1976-1981.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 163.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 39.7±10.2 °C
Index of Refraction: 1.418
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 169.4±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) =  2.77
    Log Kow (Exper. database match) =  2.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -62 deg C
    BP  (exp database):  159.6 deg C
    VP  (exp database):  2.59E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3611
       log Kow used: 2.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3500 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4282.4 mg/L
    Wat Sol (Exper. database match) =  3500.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-005  atm-m3/mole
   Group Method:   1.04E-004  atm-m3/mole
   Exper Database: 8.90E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (exp database)
  Log Kaw used:  -2.439  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9483
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9736  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6582
   Biowin6 (MITI Non-Linear Model):   0.7550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6924
 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):  345 Pa (2.59 mm Hg)
  Log Koa (Koawin est  ): 5.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-009 
       Octanol/air (Koa) model:  4.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.14E-007 
       Mackay model           :  6.95E-007 
       Octanol/air (Koa) model:  3.65E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8264 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.04E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527.5
      Log Koc:  2.722 

 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 = 1.479 (BCF = 30.14)
       log Kow used: 2.83 (expkow database)

 Volatilization from Water:
    Henry LC:  8.9E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      8.639  hours
    Half-Life from Model Lake :      189.6  hours   (7.899 days)

 Removal In Wastewater Treatment:
    Total removal:               8.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  percent
    Total to Air:                4.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.397           2.86         1000       
   Water     23.2            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.284           3.24e+003    0          
     Persistence Time: 414 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form