ChemSpider 2D Image | N-(4-Biphenylylmethyl)-3-(4-morpholinyl)-1-propanamine | C20H26N2O

N-(4-Biphenylylmethyl)-3-(4-morpholinyl)-1-propanamine

  • Molecular FormulaC20H26N2O
  • Average mass310.433 Da
  • Monoisotopic mass310.204498 Da
  • ChemSpider ID2263022

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

4-Morpholinepropanamine, N-([1,1'-biphenyl]-4-ylmethyl)- [ACD/Index Name]
N-(4-Biphenylylmethyl)-3-(4-morpholinyl)-1-propanamin [German] [ACD/IUPAC Name]
N-(4-Biphenylylmethyl)-3-(4-morpholinyl)-1-propanamine [ACD/IUPAC Name]
N-(4-Biphénylylméthyl)-3-(4-morpholinyl)-1-propanamine [French] [ACD/IUPAC Name]
(biphenyl-4-ylmethyl)(3-morpholin-4-ylpropyl)amine
3-morpholin-4-yl-N-[(4-phenylphenyl)methyl]propan-1-amine
875001-74-4 [RN]
Biphenyl-4-ylmethyl-(3-morpholin-4-yl-propyl)-amine
HXFZWZOTNQYTKJ-UHFFFAOYSA-N
N-([1,1'-biphenyl]-4-ylmethyl)-N-[3-(4-morpholinyl)propyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42766927 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 466.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.2±28.7 °C
    Index of Refraction: 1.559
    Molar Refractivity: 94.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): -0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 1.39
    ACD/KOC (pH 7.4): 10.22
    Polar Surface Area: 25 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 293.9±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-006 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):  244.3
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1004.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.270E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -10.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3291
   Biowin2 (Non-Linear Model)     :   0.0156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0161
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3688
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.8005 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.428E+004
      Log Koc:  4.808 

 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 = 1.688 (BCF = 48.7)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.672E+009  hours   (6.966E+007 days)
    Half-Life from Model Lake : 1.824E+010  hours   (7.6E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       9.14e-006       1.06         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.356           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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