ChemSpider 2D Image | 2,2-Dimethyl-N-propyl-1-propanamine | C8H19N

2,2-Dimethyl-N-propyl-1-propanamine

  • Molecular FormulaC8H19N
  • Average mass129.243 Da
  • Monoisotopic mass129.151749 Da
  • ChemSpider ID479830

More details:






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

1-Propanamine, 2,2-dimethyl-N-propyl- [ACD/Index Name]
2,2-Dimethyl-N-propyl-1-propanamin [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-propyl-1-propanamine [ACD/IUPAC Name]
2,2-Diméthyl-N-propyl-1-propanamine [French] [ACD/IUPAC Name]
(2,2-dimethylpropyl)propylamine
Propylneopentylamine

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

Density: 0.8±0.1 g/cm3
Boiling Point: 145.1±8.0 °C at 760 mmHg
Vapour Pressure: 4.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 25.3±9.3 °C
Index of Refraction: 1.418
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.35
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: 23.6±3.0 dyne/cm
Molar Volume: 169.5±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5016
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10540 mg/L

 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:   1.25E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -2.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6559
   Biowin2 (Non-Linear Model)     :   0.6365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5784
   Biowin6 (MITI Non-Linear Model):   0.5683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4388
 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):  787 Pa (5.9 mm Hg)
  Log Koa (Koawin est  ): 5.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-009 
       Octanol/air (Koa) model:  3.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-007 
       Mackay model           :  3.05E-007 
       Octanol/air (Koa) model:  2.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1860 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.21E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  342.2
      Log Koc:  2.534 

 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 = 1.350 (BCF = 22.41)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000125 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.485  hours
    Half-Life from Model Lake :      166.1  hours   (6.92 days)

 Removal In Wastewater Treatment:
    Total removal:               9.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.40  percent
    Total to Air:                5.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.288           2.98         1000       
   Water     18.7            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.208           8.1e+003     0          
     Persistence Time: 745 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form