ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-4-phenyl-1-butanamine | C17H19NO2

3-(1,3-Benzodioxol-5-yl)-4-phenyl-1-butanamine

  • Molecular FormulaC17H19NO2
  • Average mass269.338 Da
  • Monoisotopic mass269.141571 Da
  • ChemSpider ID2390234

More details:

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

1,3-Benzodioxole-5-propanamine, γ-(phenylmethyl)- [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-4-phenyl-1-butanamin [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-4-phenyl-1-butanamine [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-4-phényl-1-butanamine [French] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-4-phenylbutan-1-amine
3-(2H-1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine
374759-53-2 [RN]
1,3-BENZODIOXOLE-5-PROPANAMINE,G-(PHENYLMETHYL)-
3-(benzo[d][1,3]dioxol-5-yl)-4-phenylbutan-1-amine
3-Benzo[1,3]dioxol-5-yl-4-phenyl-butylamine

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

MFCD02058985 [DBID]
BAS 02081506 [DBID]
TimTec1_008169 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 399.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 215.4±35.2 °C
    Index of Refraction: 1.600
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.23
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.17
    Polar Surface Area: 44 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 231.6±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  45.03
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   9.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.815E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2744
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4534
   Biowin6 (MITI Non-Linear Model):   0.3330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5530
 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):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 12.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.3444 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.872E+004
      Log Koc:  4.458 

 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 = 2.564 (BCF = 366.3)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9867  hours   (411.1 days)
    Half-Life from Model Lake : 1.078E+005  hours   (4491 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.101           2.91         1000       
   Water     15.5            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  6.4             8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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