ChemSpider 2D Image | 4-(3,4-Dihydro-1-naphthalenyl)-N,N-dipropyl-1-butanamine | C20H31N

4-(3,4-Dihydro-1-naphthalenyl)-N,N-dipropyl-1-butanamine

  • Molecular FormulaC20H31N
  • Average mass285.467 Da
  • Monoisotopic mass285.245636 Da
  • ChemSpider ID8764610

More details:

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

1-Naphthalenebutanamine, 3,4-dihydro-N,N-dipropyl- [ACD/Index Name]
4-(3,4-Dihydro-1-naphtalényl)-N,N-dipropyl-1-butanamine [French] [ACD/IUPAC Name]
4-(3,4-Dihydro-1-naphthalenyl)-N,N-dipropyl-1-butanamine [ACD/IUPAC Name]
4-(3,4-Dihydro-1-naphthalinyl)-N,N-dipropyl-1-butanamin [German] [ACD/IUPAC Name]
4-(3,4-dihydronaphthalen-1-yl)-N,N-dipropylbutan-1-amine
[4-(3,4-Dihydro-naphthalen-1-yl)-butyl]-dipropyl-amine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 391.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 170.6±18.9 °C
Index of Refraction: 1.521
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 11.76
ACD/KOC (pH 5.5): 27.10
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 56.65
ACD/KOC (pH 7.4): 130.54
Polar Surface Area: 3 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 304.4±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-006  (Modified Grain method)
    Subcooled liquid VP: 5.15E-005 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):  0.182
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -3.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4610
   Biowin2 (Non-Linear Model)     :   0.0635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2387  (months      )
   Biowin4 (Primary Survey Model) :   3.0793  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1773
   Biowin6 (MITI Non-Linear Model):   0.0787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8870
 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):  0.00687 Pa (5.15E-005 mm Hg)
  Log Koa (Koawin est  ): 10.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000437 
       Octanol/air (Koa) model:  0.0043 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0155 
       Mackay model           :  0.0338 
       Octanol/air (Koa) model:  0.256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.4120 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.655E+005
      Log Koc:  5.752 

 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 = 3.139 (BCF = 1377)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      84.85  hours   (3.536 days)
    Half-Life from Model Lake :       1067  hours   (44.47 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00266         0.25         1000       
   Water     1.61            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.51e+003 hr

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