ChemSpider 2D Image | RH0365500 | C8H17NO2

RH0365500

  • Molecular FormulaC8H17NO2
  • Average mass159.226 Da
  • Monoisotopic mass159.125931 Da
  • ChemSpider ID62727

More details:

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

(±)-2-amino-octanoic acid
218-579-5 [EINECS]
2187-07-7 [RN]
2-Aminocaprylic acid
2-Amino-DL-caprylic acid
2-amino-dl-octanoic acid
2-Aminooctanoic acid [ACD/IUPAC Name]
2-aminooctanoic acid zwitterion
2-Aminooctansäure [German] [ACD/IUPAC Name]
Acide 2-aminooctanoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00008102 [DBID]
09050_FLUKA [DBID]
217700_ALDRICH [DBID]
AI3-15286 [DBID]
AIDS018636 [DBID]
AIDS-018636 [DBID]
AQ-387/42302650 [DBID]
NSC 20147 [DBID]
NSC123023 [DBID]
NSC20147 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 267.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 55.7±6.0 kJ/mol
Flash Point: 115.8±22.6 °C
Index of Refraction: 1.467
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 159.3±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-009  (Modified Grain method)
    MP  (exp database):  270 deg C
    Subcooled liquid VP: 9.58E-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):  1681
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1640.4 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 :   6.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.418E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -6.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0067
   Biowin2 (Non-Linear Model)     :   0.9872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5347  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3159  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6497
   Biowin6 (MITI Non-Linear Model):   0.6997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7669
 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):  0.000128 Pa (9.58E-007 mm Hg)
  Log Koa (Koawin est  ): 6.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  2.88E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.459 
       Mackay model           :  0.653 
       Octanol/air (Koa) model:  2.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1320 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.83
      Log Koc:  1.503 

 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: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.201E+005  hours   (5005 days)
    Half-Life from Model Lake : 1.311E+006  hours   (5.461E+004 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       0.293           5.69         1000       
   Water     36.7            208          1000       
   Soil      62.9            416          1000       
   Sediment  0.0637          1.87e+003    0          
     Persistence Time: 331 hr

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