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Search term: LMDDPGHBJXJGAC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-Pentynylamine | C5H9N

4-Pentynylamine

  • Molecular FormulaC5H9N
  • Average mass83.132 Da
  • Monoisotopic mass83.073502 Da
  • ChemSpider ID556330

More details:

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

15252-44-5 [RN]
1-Amino-4-pentyne
4-Pentin-1-amin [German] [ACD/IUPAC Name]
4-Pentyn-1-amine [ACD/Index Name] [ACD/IUPAC Name]
4-Pentyn-1-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
4-Pentynylamine
5-Amino-1-pentyne
MFCD09923611 [MDL number]
Pent-4-yn-1-amine
1-aminopent-4-yne
More...

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

2232239 [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: 118.0±23.0 °C at 760 mmHg
    Vapour Pressure: 17.0±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.6±3.0 kJ/mol
    Flash Point: 23.6±17.9 °C
    Index of Refraction: 1.452
    Molar Refractivity: 26.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): -2.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 10.5±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 98.5±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.418e+005
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-006  atm-m3/mole
   Group Method:   6.29E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.887E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -3.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8618
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0399  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6464
   Biowin6 (MITI Non-Linear Model):   0.7558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0913
 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):  1.95E+003 Pa (14.6 mm Hg)
  Log Koa (Koawin est  ): 4.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-009 
       Octanol/air (Koa) model:  7.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-008 
       Mackay model           :  1.23E-007 
       Octanol/air (Koa) model:  5.86E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2459 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.112 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.95E-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 = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      849.6  hours   (35.4 days)
    Half-Life from Model Lake :       9345  hours   (389.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.817           6.22         1000       
   Water     46.1            360          1000       
   Soil      53              720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 351 hr

    Click to predict properties on the Chemicalize site


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