ChemSpider 2D Image | 240Y1KRT4D | C5H13N

240Y1KRT4D

  • Molecular FormulaC5H13N
  • Average mass87.163 Da
  • Monoisotopic mass87.104797 Da
  • ChemSpider ID11524

More details:






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

210-471-6 [EINECS]
240Y1KRT4D
3N2IT605HV
3-Pentanamin [German] [ACD/IUPAC Name]
3-Pentanamine [ACD/Index Name] [ACD/IUPAC Name]
3-Pentanamine [French] [ACD/Index Name] [ACD/IUPAC Name]
400090-60-0 [RN]
616-24-0 [RN]
75405-06-0 [RN]
8G8QJZ928N
More...

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

190195_ALDRICH [DBID]
MFCD00008096 [DBID]
NSC 165575 [DBID]
NSC165575 [DBID]
NSC4605 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 92.1±8.0 °C at 760 mmHg
Vapour Pressure: 52.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 2.2±0.0 °C
Index of Refraction: 1.413
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -2.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 115.1±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  59.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  89 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.097e+005
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.252E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -3.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8599
   Biowin2 (Non-Linear Model)     :   0.9469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0310  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5351
   Biowin6 (MITI Non-Linear Model):   0.6278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7404
 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):  7.65E+003 Pa (57.4 mm Hg)
  Log Koa (Koawin est  ): 4.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92E-010 
       Octanol/air (Koa) model:  4.54E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-008 
       Mackay model           :  3.14E-008 
       Octanol/air (Koa) model:  3.63E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9279 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.28E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.28
      Log Koc:  1.992 

 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 = 0.264 (BCF = 1.838)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.21  hours   (1.009 days)
    Half-Life from Model Lake :      342.4  hours   (14.27 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                1.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.869           5.04         1000       
   Water     42.1            360          1000       
   Soil      56.9            720          1000       
   Sediment  0.09            3.24e+003    0          
     Persistence Time: 327 hr




                    

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