ChemSpider 2D Image | 5-Aminopentanal | C5H11NO

5-Aminopentanal

  • Molecular FormulaC5H11NO
  • Average mass101.147 Da
  • Monoisotopic mass101.084061 Da
  • ChemSpider ID391944

More details:

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

5-Aminopentanal [ACD/IUPAC Name]
5-Aminopentanal [German] [ACD/IUPAC Name]
5-Aminopentanal [French] [ACD/IUPAC Name]
Pentanal, 5-amino- [ACD/Index Name]
14049-15-1 [RN]
5-Amino-pentanal
MFCD19203763

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

C12455 [DBID]
  • Miscellaneous

    • Chemical Class:

      An omega-aminoaldehyde that is pentanal which is substituted at position 5 by an amino group. It is an intermediate in the biosynthesis of L-lysine derived alkaloids. ChEBI CHEBI:31130

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

Density: 0.9±0.1 g/cm3
Boiling Point: 172.3±23.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 58.0±22.6 °C
Index of Refraction: 1.430
Molar Refractivity: 28.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -3.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 43 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 112.1±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-008  atm-m3/mole
   Group Method:   3.46E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.223E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1379
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0224  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0536
   Biowin6 (MITI Non-Linear Model):   0.9777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2399
 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):  203 Pa (1.52 mm Hg)
  Log Koa (Koawin est  ): 6.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-008 
       Octanol/air (Koa) model:  2.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-007 
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  2.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1990 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.02
      Log Koc:  1.115 

 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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.702E+005  hours   (7091 days)
    Half-Life from Model Lake : 1.857E+006  hours   (7.736E+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       0.0712          4.34         1000       
   Water     39.7            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 537 hr

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