ChemSpider 2D Image | 4-Penten-1-amine | C5H11N

4-Penten-1-amine

  • Molecular FormulaC5H11N
  • Average mass85.147 Da
  • Monoisotopic mass85.089149 Da
  • ChemSpider ID465122

More details:

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

1-amino-4-pentene
22537-07-1 [RN]
4-Penten-1-amin [German] [ACD/IUPAC Name]
4-Penten-1-amine [ACD/Index Name] [ACD/IUPAC Name]
4-Pentén-1-amine [French] [ACD/IUPAC Name]
5-amino-1-pentene
MFCD08437625 [MDL number]
Pent-4-en-1-amine
Pent-4-enylamine
1003043-34-2 [RN]

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

CCRIS 4693 [DBID]
QB-5494 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 96.1±9.0 °C at 760 mmHg
Vapour Pressure: 44.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.6±3.0 kJ/mol
Flash Point: 4.4±10.9 °C
Index of Refraction: 1.432
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): -2.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 109.8±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  24.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.254e+005
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-005  atm-m3/mole
   Group Method:   7.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.180E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -3.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8608
   Biowin2 (Non-Linear Model)     :   0.9483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0354  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7682  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6589
   Biowin6 (MITI Non-Linear Model):   0.7608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8708
 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):  3.05E+003 Pa (22.9 mm Hg)
  Log Koa (Koawin est  ): 4.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-010 
       Octanol/air (Koa) model:  5.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-008 
       Mackay model           :  7.86E-008 
       Octanol/air (Koa) model:  4.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5459 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.7E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.9
      Log Koc:  2.049 

 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 = 0.216 (BCF = 1.644)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      70.83  hours   (2.951 days)
    Half-Life from Model Lake :      850.1  hours   (35.42 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.535           3.58         1000       
   Water     42.5            360          1000       
   Soil      56.8            720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 347 hr

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