ChemSpider 2D Image | 3-Diethylamino-1-phenylpropyne | C13H17N

3-Diethylamino-1-phenylpropyne

  • Molecular FormulaC13H17N
  • Average mass187.281 Da
  • Monoisotopic mass187.136093 Da
  • ChemSpider ID109999

More details:

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

22396-72-1 [RN]
2-Propyn-1-amine, N,N-diethyl-3-phenyl- [ACD/Index Name]
3-Diethylamino-1-phenylpropyne
N,N-Diethyl-3-phenyl-2-propin-1-amin [German] [ACD/IUPAC Name]
N,N-Diethyl-3-phenyl-2-propyn-1-amine [ACD/IUPAC Name]
N,N-Diéthyl-3-phényl-2-propyn-1-amine [French] [ACD/IUPAC Name]
N,N-diethyl-3-phenylprop-2-yn-1-amine
2-Propyn-1-amine,N,N-diethyl-3-phenyl-
2-Propynylamine, N,N-diethyl-3-phenyl-
3 - Diethylamino - 1 - phenylpropyne
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2691583 [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: 268.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 106.3±19.5 °C
Index of Refraction: 1.539
Molar Refractivity: 61.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.57
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 40.05
ACD/KOC (pH 7.4): 268.80
Polar Surface Area: 3 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 39.1±5.0 dyne/cm
Molar Volume: 195.0±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00271  (Modified Grain method)
    Subcooled liquid VP: 0.00682 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):  1429
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  280.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.673E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -4.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5812
   Biowin2 (Non-Linear Model)     :   0.4814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2603
   Biowin6 (MITI Non-Linear Model):   0.1427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5789
 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):  0.909 Pa (0.00682 mm Hg)
  Log Koa (Koawin est  ): 7.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E-006 
       Octanol/air (Koa) model:  8.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000119 
       Mackay model           :  0.000264 
       Octanol/air (Koa) model:  0.000693 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4132 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 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): 0.000192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7951
      Log Koc:  3.900 

 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 = 1.606 (BCF = 40.41)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1159  hours   (48.3 days)
    Half-Life from Model Lake : 1.276E+004  hours   (531.7 days)

 Removal In Wastewater Treatment:
    Total removal:               5.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.56  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0979          2.13         1000       
   Water     19.6            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.446           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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