ChemSpider 2D Image | 25I-NBOMe | C18H22INO3

25I-NBOMe

  • Molecular FormulaC18H22INO3
  • Average mass427.277 Da
  • Monoisotopic mass427.064423 Da
  • ChemSpider ID8427392

More details:

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

2-(4-Iod-2,5-dimethoxyphenyl)-N-(2-methoxybenzyl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Iodo-2,5-dimethoxyphenyl)-N-(2-methoxybenzyl)ethanamine [ACD/IUPAC Name]
2-(4-Iodo-2,5-diméthoxyphényl)-N-(2-méthoxybenzyl)éthanamine [French] [ACD/IUPAC Name]
2,5-DIMETHOXY-4-IODO-N-(2-METHOXYBENZYL)PHENETHYLAMINE
25I-NBOMe
4-Iodo-2,5-dimethoxy-N-[(2-methoxyphenyl)methyl]benzeneethanamine
547KGL06IP
919797-19-6 [RN]
Benzeneethanamine, 4-iodo-2,5-dimethoxy-N-[(2-methoxyphenyl)methyl]- [ACD/Index Name]
2-(4-iodo-2,5-dimethoxy-phenyl)ethyl-(2-methoxybenzyl)amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 480.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.4±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 6.80
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 38.39
ACD/KOC (pH 7.4): 175.69
Polar Surface Area: 40 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 302.4±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
    Subcooled liquid VP: 5.81E-007 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):  1.322
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.379E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -9.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3897
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9852  (months      )
   Biowin4 (Primary Survey Model) :   3.3103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3355
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6330
 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):  7.75E-005 Pa (5.81E-007 mm Hg)
  Log Koa (Koawin est  ): 14.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0387 
       Octanol/air (Koa) model:  72.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.583 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.4745 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.092E+005
      Log Koc:  5.038 

 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 = 3.089 (BCF = 1229)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+008  hours   (7.298E+006 days)
    Half-Life from Model Lake : 1.911E+009  hours   (7.961E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       7.85e-005       2.01         1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

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