ChemSpider 2D Image | N-[4-(Allyloxy)-3-iodo-5-methoxybenzyl]-2-methyl-1-propanamine | C15H22INO2

N-[4-(Allyloxy)-3-iodo-5-methoxybenzyl]-2-methyl-1-propanamine

  • Molecular FormulaC15H22INO2
  • Average mass375.245 Da
  • Monoisotopic mass375.069519 Da
  • ChemSpider ID5644722

More details:

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

Benzenemethanamine, 3-iodo-5-methoxy-N-(2-methylpropyl)-4-(2-propen-1-yloxy)- [ACD/Index Name]
N-[4-(Allyloxy)-3-iod-5-methoxybenzyl]-2-methyl-1-propanamin [German] [ACD/IUPAC Name]
N-[4-(Allyloxy)-3-iodo-5-methoxybenzyl]-2-methyl-1-propanamine [ACD/IUPAC Name]
N-[4-(Allyloxy)-3-iodo-5-méthoxybenzyl]-2-méthyl-1-propanamine [French] [ACD/IUPAC Name]
877056-69-4 [RN]
AC1OJ6FQ
AGN-PC-0LYJFP
KEXAPLSMSHNGKN-UHFFFAOYSA-N
MolPort-002-846-857
N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylpropan-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/42784998 [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: 410.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 201.9±28.7 °C
    Index of Refraction: 1.547
    Molar Refractivity: 88.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.14
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 17.38
    ACD/KOC (pH 7.4): 94.61
    Polar Surface Area: 30 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 36.5±3.0 dyne/cm
    Molar Volume: 279.1±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-006  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  5.297
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4787 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.545E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -6.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2279
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2332  (months      )
   Biowin4 (Primary Survey Model) :   3.3768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3358
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5981
 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):  0.00381 Pa (2.86E-005 mm Hg)
  Log Koa (Koawin est  ): 11.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000787 
       Octanol/air (Koa) model:  0.0697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0276 
       Mackay model           :  0.0592 
       Octanol/air (Koa) model:  0.848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.3927 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0434 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8246
      Log Koc:  3.916 

 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 = 2.837 (BCF = 686.5)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.386E+005  hours   (1.411E+004 days)
    Half-Life from Model Lake : 3.694E+006  hours   (1.539E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.0109          1.61         1000       
   Water     8.54            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


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