ChemSpider 2D Image | Abrine | C12H14N2O2

Abrine

  • Molecular FormulaC12H14N2O2
  • Average mass218.252 Da
  • Monoisotopic mass218.105530 Da
  • ChemSpider ID890

More details:






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

3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
487-59-2 [RN]
Abrine
N-Methyltryptophan [ACD/IUPAC Name]
N-Methyltryptophan [German] [ACD/IUPAC Name]
N-Méthyltryptophane [French] [ACD/IUPAC Name]
T56 BMJ D1YVQM1 [WLN]
Tryptophan, N-methyl- [ACD/Index Name]
208-388-5 [EINECS]
3-(1H-indol-3-yl)-2-(methylammonio)propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AD-266/41884771 [DBID]
C02983 [DBID]
DivK1c_006729 [DBID]
KBio1_001673 [DBID]
KBio2_001662 [DBID]
KBio2_004230 [DBID]
KBio2_006798 [DBID]
KBio3_002418 [DBID]
KBioGR_002258 [DBID]
KBioSS_001662 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 439.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 219.4±25.9 °C
Index of Refraction: 1.649
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 65 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 171.5±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) =  -0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-009  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  1321
       log Kow used: -0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  789.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.978E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.75  (KowWin est)
  Log Kaw used:  -11.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9248
   Biowin2 (Non-Linear Model)     :   0.9037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0310  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8932  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2124
   Biowin6 (MITI Non-Linear Model):   0.0738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3558
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 11.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.0245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.5774 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.253 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  535.2
      Log Koc:  2.728 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.988E+010  hours   (8.285E+008 days)
    Half-Life from Model Lake : 2.169E+011  hours   (9.038E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.45e-006       0.908        1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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