ChemSpider 2D Image | G7H20TKI67 | C11H21NO3

G7H20TKI67

  • Molecular FormulaC11H21NO3
  • Average mass215.289 Da
  • Monoisotopic mass215.152145 Da
  • ChemSpider ID4938272

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

140898-97-1 [RN]
5-Amino-4-oxopentanoate d'hexyle [French] [ACD/IUPAC Name]
5-aminolevulinic acid hexyl ester
G7H20TKI67
hexaminolevulinate
Hexyl 5-amino-4-oxopentanoate [ACD/IUPAC Name]
Hexyl-5-amino-4-oxopentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 5-amino-4-oxo-, hexyl ester [ACD/Index Name]
140898-91-5 [RN]
4-Hexyloxycarbonyl-2-oxobutylammoniumchloride; Hexyl 5-amino-4-oxopentanoate hydrochloride; Hexyl(5-amino-4-oxopentanoat)-hydrochlorid; Pentanoic acid, 5-amino-4-oxo-, hexyl ester, hydrochloride
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 313.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 112.7±18.7 °C
Index of Refraction: 1.457
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.97
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.00
ACD/KOC (pH 7.4): 94.74
Polar Surface Area: 69 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 214.4±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000421  (Modified Grain method)
    Subcooled liquid VP: 0.00147 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):  1.787e+004
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.674E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -7.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0883
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1639  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0562  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9621
   Biowin6 (MITI Non-Linear Model):   0.9405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6040
 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):  0.196 Pa (0.00147 mm Hg)
  Log Koa (Koawin est  ): 8.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000553 
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8988 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.16
      Log Koc:  1.772 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.789E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.730  days   
  Kb Half-Life at pH 7:       5.797  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.488 (BCF = 3.076)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.459E+005  hours   (2.691E+004 days)
    Half-Life from Model Lake : 7.047E+006  hours   (2.936E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0267          6.96         1000       
   Water     28.9            360          1000       
   Soil      71              720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 642 hr




                    

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