ChemSpider 2D Image | Imagabalin | C9H19NO2

Imagabalin

  • Molecular FormulaC9H19NO2
  • Average mass173.253 Da
  • Monoisotopic mass173.141586 Da
  • ChemSpider ID8411525

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,5R)-3-Amino-5-methyloctanoic acid [ACD/IUPAC Name]
(3S,5R)-3-Amino-5-methyloctansäure [German] [ACD/IUPAC Name]
610300-07-7 [RN]
Acide (3S,5R)-3-amino-5-méthyloctanoïque [French] [ACD/IUPAC Name]
Imagabalin [INN] [USAN] [Wiki]
imagabalina [Spanish] [INN]
imagabaline [French] [INN]
imagabalinum [Latin] [INN]
NDG6931B7H
Octanoic acid, 3-amino-5-methyl-, (3S,5R)- [ACD/Index Name]
More...

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

9126 [DBID]
PD 0332334 [DBID]
PD-332,334 [DBID]
PF-00195889 [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: 282.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.4±6.0 kJ/mol
Flash Point: 124.9±22.6 °C
Index of Refraction: 1.466
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 176.2±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) =  -1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-010  (Modified Grain method)
    Subcooled liquid VP: 7.37E-007 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):  6427
       log Kow used: -1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61184 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 :   4.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.756E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.29  (KowWin est)
  Log Kaw used:  -7.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8916
   Biowin2 (Non-Linear Model)     :   0.9090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2053  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0266  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5083
   Biowin6 (MITI Non-Linear Model):   0.4828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8133
 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):  9.83E-005 Pa (7.37E-007 mm Hg)
  Log Koa (Koawin est  ): 6.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  7.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.524 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  6.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9219 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.5
      Log Koc:  1.703 

 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: -1.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.884E+006  hours   (7.851E+004 days)
    Half-Life from Model Lake : 2.056E+007  hours   (8.565E+005 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       0.0324          4.51         1000       
   Water     39.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 559 hr

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