ChemSpider 2D Image | N-Hydroxy-N-pentyl-1-pentanamine | C10H23NO

N-Hydroxy-N-pentyl-1-pentanamine

  • Molecular FormulaC10H23NO
  • Average mass173.296 Da
  • Monoisotopic mass173.177963 Da
  • ChemSpider ID2960984

More details:






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

1-Pentanamine, N-hydroxy-N-pentyl- [ACD/Index Name]
N-Hydroxy-N-pentyl-1-pentanamin [German] [ACD/IUPAC Name]
N-Hydroxy-N-pentyl-1-pentanamine [ACD/IUPAC Name]
N-Hydroxy-N-pentyl-1-pentanamine [French] [ACD/IUPAC Name]
N-Hydroxy-N-pentylpentan-1-amine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 249.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 87.6±17.4 °C
Index of Refraction: 1.453
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 61.60
ACD/KOC (pH 5.5): 512.24
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.17
ACD/KOC (pH 7.4): 1257.04
Polar Surface Area: 23 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 198.4±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-005  (Modified Grain method)
    Subcooled liquid VP: 4.42E-005 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):  77.42
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  722.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.889E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -4.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8819
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4129  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5927
   Biowin6 (MITI Non-Linear Model):   0.7306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2494
 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):  0.00589 Pa (4.42E-005 mm Hg)
  Log Koa (Koawin est  ): 8.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000509 
       Octanol/air (Koa) model:  4.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0391 
       Octanol/air (Koa) model:  0.00358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6525 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2906
      Log Koc:  3.463 

 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 = 1.901 (BCF = 79.54)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2402  hours   (100.1 days)
    Half-Life from Model Lake : 2.632E+004  hours   (1097 days)

 Removal In Wastewater Treatment:
    Total removal:              10.59  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.422           2.68         1000       
   Water     27.2            208          1000       
   Soil      71.7            416          1000       
   Sediment  0.659           1.87e+003    0          
     Persistence Time: 285 hr




                    

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