ChemSpider 2D Image | N,N-Dimethyl-3,3-diphenyl-3-(2-propyn-1-yloxy)-1-propanamine | C20H23NO

N,N-Dimethyl-3,3-diphenyl-3-(2-propyn-1-yloxy)-1-propanamine

  • Molecular FormulaC20H23NO
  • Average mass293.403 Da
  • Monoisotopic mass293.177979 Da
  • ChemSpider ID168081

More details:






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

Benzenepropanamine, N,N-dimethyl-γ-phenyl-γ-(2-propyn-1-yloxy)- [ACD/Index Name]
N,N-Dimethyl-3,3-diphenyl-3-(2-propin-1-yloxy)-1-propanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-3,3-diphenyl-3-(2-propyn-1-yloxy)-1-propanamine [ACD/IUPAC Name]
N,N-Diméthyl-3,3-diphényl-3-(2-propyn-1-yloxy)-1-propanamine [French] [ACD/IUPAC Name]
3,16-Dioxa-8,9,10,11-tetrathia-4,15-disilaoctadecane, 4,4,15,15-tetraethoxy-, mixt. with silica
31828-74-7 [RN]
n,n-dimethyl-3,3-diphenyl-3-(prop-2-yn-1-yloxy)propan-1-amine

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

X 50 [DBID]
X-50 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 413.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 121.3±31.0 °C
Index of Refraction: 1.556
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 2.85
ACD/KOC (pH 5.5): 10.15
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 37.07
ACD/KOC (pH 7.4): 132.19
Polar Surface Area: 12 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 282.6±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-006  (Modified Grain method)
    Subcooled liquid VP: 2.63E-005 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):  82.32
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -7.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1275
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1192  (months      )
   Biowin4 (Primary Survey Model) :   2.9830  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0547
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4294
 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):  0.00351 Pa (2.63E-005 mm Hg)
  Log Koa (Koawin est  ): 11.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.03 
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  0.725 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.5234 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.047 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.669E+004
      Log Koc:  4.669 

 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 = 2.203 (BCF = 159.7)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.373E+005  hours   (3.905E+004 days)
    Half-Life from Model Lake : 1.022E+007  hours   (4.26E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00487         2.45         1000       
   Water     9.14            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.55            1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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