ChemSpider 2D Image | N,N-Diethyl-4-ethynylaniline | C12H15N

N,N-Diethyl-4-ethynylaniline

  • Molecular FormulaC12H15N
  • Average mass173.254 Da
  • Monoisotopic mass173.120453 Da
  • ChemSpider ID9610083

More details:






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

4'-Diethylaminophenyl acetylene
4-Ethinyl-N,N-diethylanilin [German] [ACD/IUPAC Name]
Benzenamine, N,N-diethyl-4-ethynyl- [ACD/Index Name]
MFCD00168817 [MDL number]
N,N-Diethyl-4-ethynylaniline [ACD/IUPAC Name]
N,N-Diéthyl-4-éthynylaniline [French] [ACD/IUPAC Name]
N,N-diethyl-4-ethynylbenzenamine
[41876-70-4]
2002-82-6 [RN]
4'-(Diethylamino)phenylacetylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 264.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 104.2±19.5 °C
Index of Refraction: 1.538
Molar Refractivity: 56.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 154.47
ACD/KOC (pH 5.5): 1209.97
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.55
ACD/KOC (pH 7.4): 1484.72
Polar Surface Area: 3 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 179.8±5.0 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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0126  (Modified Grain method)
    Subcooled liquid VP: 0.0224 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):  71.29
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.03 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.029E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -2.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4598
   Biowin2 (Non-Linear Model)     :   0.1578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2444
   Biowin6 (MITI Non-Linear Model):   0.1259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7277
 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):  2.99 Pa (0.0224 mm Hg)
  Log Koa (Koawin est  ): 6.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-006 
       Octanol/air (Koa) model:  4.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-005 
       Mackay model           :  8.04E-005 
       Octanol/air (Koa) model:  3.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.3725 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.266 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.83E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  900.5
      Log Koc:  2.954 

 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 = 1.933 (BCF = 85.72)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.56  hours   (1.023 days)
    Half-Life from Model Lake :      378.3  hours   (15.76 days)

 Removal In Wastewater Treatment:
    Total removal:              12.84  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.07  percent
    Total to Air:                1.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.135           2.52         1000       
   Water     16.4            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.983           8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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