ChemSpider 2D Image | N-[3-(Dimethylamino)propyl]-2-phenoxybenzamide | C18H22N2O2

N-[3-(Dimethylamino)propyl]-2-phenoxybenzamide

  • Molecular FormulaC18H22N2O2
  • Average mass298.379 Da
  • Monoisotopic mass298.168121 Da
  • ChemSpider ID1479992

More details:






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

Benzamide, N-[3-(dimethylamino)propyl]-2-phenoxy- [ACD/Index Name]
N-[3-(Dimethylamino)propyl]-2-phenoxybenzamid [German] [ACD/IUPAC Name]
N-[3-(Dimethylamino)propyl]-2-phenoxybenzamide [ACD/IUPAC Name]
N-[3-(Diméthylamino)propyl]-2-phénoxybenzamide [French] [ACD/IUPAC Name]
338979-94-5 [RN]
5868-85-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD02211077
N-(3-Dimethylamino-propyl)-2-phenoxy-benzamide
N-[3-(dimethylamino)propyl](2-phenoxyphenyl)carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0035798.P001 [DBID]
CBMicro_035598 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 450.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.2±24.6 °C
Index of Refraction: 1.561
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 14.95
Polar Surface Area: 42 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 273.6±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-009  (Modified Grain method)
    Subcooled liquid VP: 2.8E-007 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):  74.2
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  282.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.492E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -11.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8704
   Biowin2 (Non-Linear Model)     :   0.9640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1947  (months      )
   Biowin4 (Primary Survey Model) :   3.4167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2845
   Biowin6 (MITI Non-Linear Model):   0.0902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3505
 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):  3.73E-005 Pa (2.8E-007 mm Hg)
  Log Koa (Koawin est  ): 14.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  26.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2426 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8998
      Log Koc:  3.954 

 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 = 1.309 (BCF = 20.37)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+010  hours   (4.536E+008 days)
    Half-Life from Model Lake : 1.188E+011  hours   (4.948E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       2.63e-006       2.56         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr




                    

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