ChemSpider 2D Image | Gramine | C11H14N2

Gramine

  • Molecular FormulaC11H14N2
  • Average mass174.242 Da
  • Monoisotopic mass174.115692 Da
  • ChemSpider ID6625

More details:



Featured data source



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

(indol-3-ylmethyl)dimethylamine
1-(1H-Indol-3-yl)-N,N-dimethylmethanamin [German] [ACD/IUPAC Name]
1-(1H-Indol-3-yl)-N,N-dimethylmethanamine [ACD/IUPAC Name]
1-(1H-Indol-3-yl)-N,N-diméthylméthanamine [French] [ACD/IUPAC Name]
1H-Indole-3-methanamine, N,N-dimethyl- [ACD/Index Name]
3-[(Dimethylamino)methyl]indole
Donaxin
Donaxine
Gramin [German]
Gramine [Wiki]
More...

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

AI3-52146 [DBID]
AIDS072302 [DBID]
AIDS-072302 [DBID]
C08304 [DBID]
Enamine_005691 [DBID]
G10806_ALDRICH [DBID]
NCGC00016343-01 [DBID]
NCGC00016343-02 [DBID]
NSC 16892 [DBID]
NSC16892 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1512 (estimated with error: 83) NIST Spectra mainlib_352447, replib_6944, replib_286978, replib_229051, replib_258433
    • Retention Index (Normal Alkane):

      1620 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.317 mm; Column length: 15 m; Column type: Capillary; Description: 150 0C (2 min) ^15 0C/min -> 250 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 87525; Active phase: DB-1; Carrier gas: Helium; Data type: Normal alkane RI; Authors: El-Shazly, A.; Ateya, A.-M.M.; Wink, M., Quinolizidine alkaloid profiles of lupunus varius orientalis. L. albus albus, L. hartwegii, and L. densiflorus, Z. Naturforsch., 56c, 2001, 21-30., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 180 C; End T: 300 C; End time: 10 min; Start time: 2 min; CAS no: 87525; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Przybylak, J.K.; Ciesiolka, D.; Wysocka, W.; Garcia-Lopez, P.M.; Ruiz-Lopez, M.A.; Wysocki, W.; Gulewicz, K., Alkaloid profiles of Mexican wild lupin and an effect of alkaloid preparation from Lupinus exaltatus seeds on growth and yield of paprika (Capsicum annuum L.), Ind. Crops Prod., 21, 2005, 1-7.) NIST Spectra nist ri
      1622 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; CAS no: 87525; Active phase: DB-1; Data type: Normal alkane RI; Authors: Wink, M.; Meissner, C.; Witte, L., Patterns of quinolizidine alkaloids in 56 species of the genus Lupinus, Phytochemistry, 38(1), 1995, 139-153.) NIST Spectra nist ri
    • Retention Index (Linear):

      1684.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 87525; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 293.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 131.5±20.4 °C
Index of Refraction: 1.631
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.45
Polar Surface Area: 19 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 158.4±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-005  (Modified Grain method)
    MP  (exp database):  138.5 deg C
    Subcooled liquid VP: 0.00101 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):  3.44e+004
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3180.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.825E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -7.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4593
   Biowin2 (Non-Linear Model)     :   0.1560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0951
   Biowin6 (MITI Non-Linear Model):   0.0558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8824
 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):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 9.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  0.000349 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.0272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.2158 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.780 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3848
      Log Koc:  3.585 

 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 = 0.418 (BCF = 2.619)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+006  hours   (6.64E+004 days)
    Half-Life from Model Lake : 1.738E+007  hours   (7.243E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0052          0.926        1000       
   Water     34.5            900          1000       
   Soil      65.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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