ChemSpider 2D Image | 4-HO-MPMI | C14H18N2O

4-HO-MPMI

  • Molecular FormulaC14H18N2O
  • Average mass230.305 Da
  • Monoisotopic mass230.141907 Da
  • ChemSpider ID8641815
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R)-3-(N-methylpyrrolidin-2-ylmethyl)-4-hydoxyindole
1H-Indol-4-ol, 3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]- [ACD/Index Name]
250672-65-2 [RN]
3-{[(2R)-1-Methyl-2-pyrrolidinyl]methyl}-1H-indol-4-ol [German] [ACD/IUPAC Name]
3-{[(2R)-1-Methyl-2-pyrrolidinyl]methyl}-1H-indol-4-ol [ACD/IUPAC Name]
3-{[(2R)-1-Méthyl-2-pyrrolidinyl]méthyl}-1H-indol-4-ol [French] [ACD/IUPAC Name]
4-HO-MPMI [Wiki]
4-Hydroxy-N-methyl-(α,N-trimethylene)tryptamine
lucigenol
(R)-3-((1-METHYLPYRROLIDIN-2-YL)METHYL)-1H-INDOL-4-OL
More...

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

46OU9HLZ35 [DBID]
CCRIS 4693 [DBID]
UNII:46OU9HLZ35 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-11030]
    • Safety:

      20/21/22 Novochemy [NC-11030]
      20/21/36/37/39 Novochemy [NC-11030]
      GHS07; GHS09 Novochemy [NC-11030]
      H304; H403 Novochemy [NC-11030]
      P301+P310; P337+P313 Novochemy [NC-11030]
      R22 Novochemy [NC-11030]
      Warning Novochemy [NC-11030]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 422.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 209.3±23.2 °C
Index of Refraction: 1.664
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 39 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 188.9±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  1.381e+004
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7543.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.050E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -11.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6031
   Biowin2 (Non-Linear Model)     :   0.2692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0556
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0617
 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):  0.000393 Pa (2.95E-006 mm Hg)
  Log Koa (Koawin est  ): 13.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00763 
       Octanol/air (Koa) model:  21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.216 
       Mackay model           :  0.379 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.6694 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.135 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.362E+004
      Log Koc:  4.640 

 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 = 1.040 (BCF = 10.96)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.709E+010  hours   (7.12E+008 days)
    Half-Life from Model Lake : 1.864E+011  hours   (7.767E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       6.12e-007       0.871        1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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