ChemSpider 2D Image | RBI257 | C21H28IN3O

RBI257

  • Molecular FormulaC21H28IN3O
  • Average mass465.371 Da
  • Monoisotopic mass465.127686 Da
  • ChemSpider ID4865

More details:

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

2-Pyridinamine, N-[1-[(4-iodophenyl)methyl]-4-piperidinyl]-N-methyl-3-(1-methylethoxy)- [ACD/Index Name]
N-[1-(4-Iodbenzyl)-4-piperidinyl]-3-isopropoxy-N-methyl-2-pyridinamin [German] [ACD/IUPAC Name]
N-[1-(4-Iodobenzyl)-4-piperidinyl]-3-isopropoxy-N-methyl-2-pyridinamine [ACD/IUPAC Name]
N-[1-(4-Iodobenzyl)-4-pipéridinyl]-3-isopropoxy-N-méthyl-2-pyridinamine [French] [ACD/IUPAC Name]
RBI257
194038-94-3 [RN]
N-[1-[(4-iodophenyl)methyl]piperidin-4-yl]-N-methyl-3-propan-2-yloxypyridin-2-amine
RBI 257
RBI 257|RBI-257
RBI-257

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

Density: 1.4±0.1 g/cm3
Boiling Point: 482.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.9±28.7 °C
Index of Refraction: 1.620
Molar Refractivity: 116.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.12
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 84.16
ACD/KOC (pH 7.4): 278.30
Polar Surface Area: 29 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 332.0±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.0944
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.730E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6658
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3439  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5316  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0206
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0151
 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):  1.47E-005 Pa (1.1E-007 mm Hg)
  Log Koa (Koawin est  ): 17.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  5.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.881 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.2657 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.746E+005
      Log Koc:  5.242 

 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 = 3.906 (BCF = 8061)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.128E+010  hours   (4.699E+008 days)
    Half-Life from Model Lake :  1.23E+011  hours   (5.126E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       1.39e-006       1.55         1000       
   Water     1.22            4.32e+003    1000       
   Soil      61              8.64e+003    1000       
   Sediment  37.8            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

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