ChemSpider 2D Image | 1-(3-Iodo-2,4,6-trimethoxyphenyl)-2-propanamine | C12H18INO3

1-(3-Iodo-2,4,6-trimethoxyphenyl)-2-propanamine

  • Molecular FormulaC12H18INO3
  • Average mass351.181 Da
  • Monoisotopic mass351.033142 Da
  • ChemSpider ID10263793

More details:

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

1-(3-Iod-2,4,6-trimethoxyphenyl)-2-propanamin [German] [ACD/IUPAC Name]
1-(3-Iodo-2,4,6-trimethoxyphenyl)-2-propanamine [ACD/IUPAC Name]
1-(3-Iodo-2,4,6-triméthoxyphényl)-2-propanamine [French] [ACD/IUPAC Name]
1-(3-Iodo-2,4,6-trimethoxyphenyl)propan-2-amine
Benzeneethanamine, 3-iodo-2,4,6-trimethoxy-α-methyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 403.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 197.7±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.07
Polar Surface Area: 54 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 236.9±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-006  (Modified Grain method)
    Subcooled liquid VP: 5.8E-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):  123
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.942E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -8.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4260
   Biowin2 (Non-Linear Model)     :   0.0279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1534  (months      )
   Biowin4 (Primary Survey Model) :   3.4201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1942
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8461
 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):  0.00773 Pa (5.8E-005 mm Hg)
  Log Koa (Koawin est  ): 11.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000388 
       Octanol/air (Koa) model:  0.172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.0301 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.9966 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3093
      Log Koc:  3.490 

 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 = 1.737 (BCF = 54.61)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.122E+007  hours   (8.843E+005 days)
    Half-Life from Model Lake : 2.315E+008  hours   (9.647E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.000259        1.04         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.38            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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