ChemSpider 2D Image | N,N,N'-Trimethyl-N'-(3-phenylbutyl)-1,2-ethanediamine | C15H26N2

N,N,N'-Trimethyl-N'-(3-phenylbutyl)-1,2-ethanediamine

  • Molecular FormulaC15H26N2
  • Average mass234.380 Da
  • Monoisotopic mass234.209595 Da
  • ChemSpider ID2122094

More details:






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

1,2-Ethanediamine, N1,N1,N2-trimethyl-N2-(3-phenylbutyl)- [ACD/Index Name]
N,N,N'-Trimethyl-N'-(3-phenylbutyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N,N'-Trimethyl-N'-(3-phenylbutyl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N,N'-Triméthyl-N'-(3-phénylbutyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 301.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 124.2±11.0 °C
Index of Refraction: 1.510
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 5.49
ACD/KOC (pH 7.4): 47.19
Polar Surface Area: 6 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 253.1±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000812  (Modified Grain method)
    Subcooled liquid VP: 0.0018 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):  1095
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2327.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-009  atm-m3/mole
   Group Method:   2.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.287E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -6.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4082
   Biowin2 (Non-Linear Model)     :   0.0840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1188  (months      )
   Biowin4 (Primary Survey Model) :   2.8699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0758
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8683
 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):  0.24 Pa (0.0018 mm Hg)
  Log Koa (Koawin est  ): 9.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-005 
       Octanol/air (Koa) model:  0.000914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000451 
       Mackay model           :  0.000999 
       Octanol/air (Koa) model:  0.0681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.4389 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.517E+004
      Log Koc:  4.181 

 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 = 1.489 (BCF = 30.86)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.271E+005  hours   (1.363E+004 days)
    Half-Life from Model Lake : 3.569E+006  hours   (1.487E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.011           1.45         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.224           1.3e+004     0          
     Persistence Time: 2.2e+003 hr




                    

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