ChemSpider 2D Image | 2-sec-Butyl-N~4~-ethyl-N~4~-methyl-2-(1-naphthyl)-1,4-butanediamine | C21H32N2

2-sec-Butyl-N4-ethyl-N4-methyl-2-(1-naphthyl)-1,4-butanediamine

  • Molecular FormulaC21H32N2
  • Average mass312.492 Da
  • Monoisotopic mass312.256561 Da
  • ChemSpider ID264069

More details:

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

1,4-Butanediamine, N4-ethyl-N4-methyl-2-(1-methylpropyl)-2-(1-naphthalenyl)- [ACD/Index Name]
2-sec-Butyl-N4-ethyl-N4-methyl-2-(1-naphthyl)-1,4-butandiamin [German] [ACD/IUPAC Name]
2-sec-Butyl-N4-ethyl-N4-methyl-2-(1-naphthyl)-1,4-butanediamine [ACD/IUPAC Name]
2-sec-Butyl-N4-éthyl-N4-méthyl-2-(1-naphtyl)-1,4-butanediamine [French] [ACD/IUPAC Name]
1,4-BUTANEDIAMINE,N4-ETHYL-N4-METHYL-2-(1-METHYLPROPYL)-2-(1-NAPHTHALENYL)-
27558-07-2 [RN]
2-butan-2-yl-N'-ethyl-N'-methyl-2-naphthalen-1-ylbutane-1,4-diamine

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

NSC171360 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 434.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 205.1±20.5 °C
Index of Refraction: 1.557
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.43
Polar Surface Area: 29 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 317.1±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-007  (Modified Grain method)
    Subcooled liquid VP: 5.16E-006 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):  5.983
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-010  atm-m3/mole
   Group Method:   3.46E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.869E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -7.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3634
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0661  (months      )
   Biowin4 (Primary Survey Model) :   2.9987  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0541
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4179
 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):  0.000688 Pa (5.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00436 
       Octanol/air (Koa) model:  1.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.9054 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.049E+006
      Log Koc:  6.021 

 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 = 3.129 (BCF = 1347)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.991E+007  hours   (1.246E+006 days)
    Half-Life from Model Lake : 3.263E+008  hours   (1.36E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.000161        1.49         1000       
   Water     6.28            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  18              1.3e+004     0          
     Persistence Time: 3.46e+003 hr

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