ChemSpider 2D Image | (3E,5S)-5-Amino-6-methyl-3-octenoic acid | C9H17NO2

(3E,5S)-5-Amino-6-methyl-3-octenoic acid

  • Molecular FormulaC9H17NO2
  • Average mass171.237 Da
  • Monoisotopic mass171.125931 Da
  • ChemSpider ID4943004
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(3E,5S)-5-Amino-6-methyl-3-octenoic acid [ACD/IUPAC Name]
(3E,5S)-5-Amino-6-methyl-3-octensäure [German] [ACD/IUPAC Name]
3-Octenoic acid, 5-amino-6-methyl-, (3E,5S)- [ACD/Index Name]
Acide (3E,5S)-5-amino-6-méthyl-3-octénoïque [French] [ACD/IUPAC Name]
3-Octenoic acid, 5-amino-7-methyl-, (S-(E))-
5(S)-Amino-7-methyl-3(E)-octenoic acid
5-Amoa
91425-25-1 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 312.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.8±6.0 kJ/mol
Flash Point: 142.6±24.6 °C
Index of Refraction: 1.487
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 169.8±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) =  -1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-010  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  1.003e+004
       log Kow used: -1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3378e+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 :   3.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.566E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (KowWin est)
  Log Kaw used:  -7.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8925
   Biowin2 (Non-Linear Model)     :   0.9113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2098  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0295  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4278
   Biowin6 (MITI Non-Linear Model):   0.3074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6142
 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):  8.01E-005 Pa (6.01E-007 mm Hg)
  Log Koa (Koawin est  ): 6.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  5.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.575 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  4.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2306 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 112.8306 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.220 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.138 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.55
      Log Koc:  1.712 

 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: -1.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.128E+006  hours   (8.868E+004 days)
    Half-Life from Model Lake : 2.322E+007  hours   (9.674E+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       0.0282          1.13         1000       
   Water     40.5            360          1000       
   Soil      59.4            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 518 hr




                    

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