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ChemSpider 2D Image | MeAIB | C5H11NO2

MeAIB

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID68242

More details:

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

2-(Methylamino)-2-methylpropionic acid
2,N-Dimethylalanine
219-898-2 [EINECS]
2566-34-9 [RN]
2-Methylaminoisobutyric acid
Alanine, N,2-dimethyl- [ACD/Index Name]
MeAIB
MFCD00004191 [MDL number]
N,2-Dimethylalanin [German] [ACD/IUPAC Name]
N,2-Dimethylalanine [ACD/IUPAC Name]
More...

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

1746984 [DBID]
M2383_SIGMA [DBID]
ZINC00403027 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 192.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 47.3±6.0 kJ/mol
Flash Point: 70.2±22.6 °C
Index of Refraction: 1.442
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): -2.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 114.6±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) =  -2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.47E-005 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):  5.135e+004
       log Kow used: -2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7599e+005 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-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.471E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.07  (KowWin est)
  Log Kaw used:  -6.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7344
   Biowin2 (Non-Linear Model)     :   0.7982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1172  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9541  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6469
   Biowin6 (MITI Non-Linear Model):   0.6109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6272
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00196 Pa (1.47E-005 mm Hg)
  Log Koa (Koawin est  ): 4.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00153 
       Octanol/air (Koa) model:  1.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0524 
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  9.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1194 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.07
      Log Koc:  0.487 

 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: -2.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+005  hours   (6070 days)
    Half-Life from Model Lake : 1.589E+006  hours   (6.622E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0927          3.94         1000       
   Water     40.5            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 519 hr

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