ChemSpider 2D Image | N-(4-Butoxy-3-iodo-5-methoxybenzyl)-1-propanamine | C15H24INO2

N-(4-Butoxy-3-iodo-5-methoxybenzyl)-1-propanamine

  • Molecular FormulaC15H24INO2
  • Average mass377.261 Da
  • Monoisotopic mass377.085175 Da
  • ChemSpider ID1654471

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

Benzenemethanamine, 4-butoxy-3-iodo-5-methoxy-N-propyl- [ACD/Index Name]
N-(4-Butoxy-3-iod-5-methoxybenzyl)-1-propanamin [German] [ACD/IUPAC Name]
N-(4-Butoxy-3-iodo-5-methoxybenzyl)-1-propanamine [ACD/IUPAC Name]
N-(4-Butoxy-3-iodo-5-méthoxybenzyl)-1-propanamine [French] [ACD/IUPAC Name]
(4-butoxy-3-iodo-5-methoxybenzyl)propylamine
(4-Butoxy-3-iodo-5-methoxy-benzyl)-propyl-amine
[(4-BUTOXY-3-IODO-5-METHOXYPHENYL)METHYL](PROPYL)AMINE
[(4-butoxy-3-iodo-5-methoxyphenyl)methyl]propylamine
708293-36-1 [RN]
AC1M3JJW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/42525775 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 410.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.8±28.7 °C
    Index of Refraction: 1.539
    Molar Refractivity: 88.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 1.17
    ACD/KOC (pH 5.5): 5.67
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 27.90
    ACD/KOC (pH 7.4): 134.96
    Polar Surface Area: 30 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 283.7±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-006  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  3.408
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.127E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -6.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3354
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1615
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7447
 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):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (Koawin est  ): 11.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.0843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3354 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9838
      Log Koc:  3.993 

 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 = 2.998 (BCF = 995.9)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.533E+005  hours   (1.055E+004 days)
    Half-Life from Model Lake : 2.763E+006  hours   (1.151E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.0213          2.02         1000       
   Water     10.3            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  15.2            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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