ChemSpider 2D Image | 1-Methyl-2-morpholin-4-ylmethyl-1H-indole-3-carbonitrile | C15H17N3O

1-Methyl-2-morpholin-4-ylmethyl-1H-indole-3-carbonitrile

  • Molecular FormulaC15H17N3O
  • Average mass255.315 Da
  • Monoisotopic mass255.137161 Da
  • ChemSpider ID575247

More details:

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

1H-Indole-3-carbonitrile, 1-methyl-2-(4-morpholinylmethyl)- [ACD/Index Name]
1-Methyl-2-(4-morpholinylmethyl)-1H-indol-3-carbonitril [German] [ACD/IUPAC Name]
1-Methyl-2-(4-morpholinylmethyl)-1H-indole-3-carbonitrile [ACD/IUPAC Name]
1-Méthyl-2-(4-morpholinylméthyl)-1H-indole-3-carbonitrile [French] [ACD/IUPAC Name]
1-Methyl-2-morpholin-4-ylmethyl-1H-indole-3-carbonitrile
1-methyl-2-(morpholin-4-ylmethyl)-1H-indole-3-carbonitrile
1-methyl-2-(morpholin-4-ylmethyl)indole-3-carbonitrile
1-METHYL-2-[(MORPHOLIN-4-YL)METHYL]-1H-INDOLE-3-CARBONITRILE
310456-73-6 [RN]

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

A0835/0039173 [DBID]
BAS 01507761 [DBID]
EU-0017556 [DBID]
MLS000078760 [DBID]
SMR000036699 [DBID]
TimTec1_000163 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 428.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 213.2±27.3 °C
    Index of Refraction: 1.624
    Molar Refractivity: 75.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 1.57
    ACD/KOC (pH 5.5): 28.73
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.00
    ACD/KOC (pH 7.4): 164.84
    Polar Surface Area: 41 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 212.6±7.0 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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-007  (Modified Grain method)
    Subcooled liquid VP: 7.72E-006 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):  1.25e+004
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2578.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.192E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -10.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3804
   Biowin2 (Non-Linear Model)     :   0.1645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0027
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4447
 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):  0.00103 Pa (7.72E-006 mm Hg)
  Log Koa (Koawin est  ): 11.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00291 
       Octanol/air (Koa) model:  0.127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0952 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.3774 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1637
      Log Koc:  3.214 

 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 = 0.193 (BCF = 1.559)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+009  hours   (5.691E+007 days)
    Half-Life from Model Lake :  1.49E+010  hours   (6.208E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.71e-006       1.35         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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