ChemSpider 2D Image | N-(p-Cumenyl)-N',N'-diethylethylenediamine | C15H26N2

N-(p-Cumenyl)-N',N'-diethylethylenediamine

  • Molecular FormulaC15H26N2
  • Average mass234.380 Da
  • Monoisotopic mass234.209595 Da
  • ChemSpider ID4897302

More details:






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

1,2-Ethanediamine, N1,N1-diethyl-N2-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
Ethylenediamine, N-(p-cumenyl)-N',N'-diethyl-
N-(p-Cumenyl)-N',N'-diethylethylenediamine
N,N-Diethyl-N'-(4-isopropylphenyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N-Diethyl-N'-(4-isopropylphenyl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N-Diéthyl-N'-(4-isopropylphényl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
1718 F
KV3300000

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

Density: 0.9±0.1 g/cm3
Boiling Point: 338.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 116.1±16.9 °C
Index of Refraction: 1.531
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.69
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 1.87
ACD/KOC (pH 7.4): 10.56
Polar Surface Area: 15 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 248.7±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00026  (Modified Grain method)
    Subcooled liquid VP: 0.000915 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):  181
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.430E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -6.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2516
   Biowin2 (Non-Linear Model)     :   0.0204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2166  (months      )
   Biowin4 (Primary Survey Model) :   3.0447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0053
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1940
 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):  0.122 Pa (0.000915 mm Hg)
  Log Koa (Koawin est  ): 10.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-005 
       Octanol/air (Koa) model:  0.00366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000887 
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.6830 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4930
      Log Koc:  3.693 

 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 = 2.194 (BCF = 156.4)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.506E+004  hours   (3961 days)
    Half-Life from Model Lake : 1.037E+006  hours   (4.321E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0227          1.62         1000       
   Water     11.3            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  1.87            1.3e+004     0          
     Persistence Time: 2.09e+003 hr




                    

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