ChemSpider 2D Image | 2,5-DIMETHOXY-4-IODOPHENETHYLAMINE | C10H14INO2

2,5-DIMETHOXY-4-IODOPHENETHYLAMINE

  • Molecular FormulaC10H14INO2
  • Average mass307.128 Da
  • Monoisotopic mass307.006927 Da
  • ChemSpider ID8442670

More details:






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

2-(4-Iod-2,5-dimethoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Iodo-2,5-dimethoxyphenyl)ethanamine [ACD/IUPAC Name]
2-(4-Iodo-2,5-diméthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
2,5-DIMETHOXY-4-IODOPHENETHYLAMINE
2C-I
4-iodo-2,5-dimethoxy-β-phenethylamine
69587-11-7 [RN]
Benzeneethanamine, 4-iodo-2,5-dimethoxy- [ACD/Index Name]
1101810-02-9 [RN]
2-(4-iodo-2,5-dimethoxy-phenyl)ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S35362848V [DBID]
CCRIS 4693 [DBID]
UNII:S35362848V [DBID]
UNII-S35362848V [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 354.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 168.1±27.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 65.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): -0.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.31
    Polar Surface Area: 44 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 196.0±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) =  2.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  336.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  106.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.36E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000276 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):  599.7
           log Kow used: 2.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  139.03 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.59E-010  atm-m3/mole
       Group Method:   3.79E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.938E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.67  (KowWin est)
      Log Kaw used:  -7.570  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.240
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3150
       Biowin2 (Non-Linear Model)     :   0.0056
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3089  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4065  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1509
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9236
     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):  0.0368 Pa (0.000276 mm Hg)
      Log Koa (Koawin est  ): 10.240
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.15E-005 
           Octanol/air (Koa) model:  0.00427 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00294 
           Mackay model           :  0.00648 
           Octanol/air (Koa) model:  0.254 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  49.7600 E-12 cm3/molecule-sec
          Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.579 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00471 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  613.6
          Log Koc:  2.788 
    
     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 = 1.353 (BCF = 22.57)
           log Kow used: 2.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.79E-008 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.707E+004  hours   (1128 days)
        Half-Life from Model Lake : 2.955E+005  hours   (1.231E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.69  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.58  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       0.133           5.16         1000       
       Water     18.5            900          1000       
       Soil      81.1            1.8e+003     1000       
       Sediment  0.21            8.1e+003     0          
         Persistence Time: 1.2e+003 hr
    
    
    
    
                        

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