ChemSpider 2D Image | 4,4-Dimethyl-1-pentanamine | C7H17N

4,4-Dimethyl-1-pentanamine

  • Molecular FormulaC7H17N
  • Average mass115.217 Da
  • Monoisotopic mass115.136101 Da
  • ChemSpider ID13577271

More details:

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

1-Pentanamine, 4,4-dimethyl- [ACD/Index Name]
4,4-Dimethyl-1-pentanamin [German] [ACD/IUPAC Name]
4,4-Dimethyl-1-pentanamine [ACD/IUPAC Name]
4,4-Diméthyl-1-pentanamine [French] [ACD/IUPAC Name]
(4,4-dimethylpentyl)amine
(4,4-dimethylpentyl)amine(SALTDATA: FREE)
18925-44-5 [RN]
4,4-dimethylpentan-1-amine
4,4-dimethyl-pentylamine
MFCD08449513 [MDL number]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 136.7±8.0 °C at 760 mmHg
    Vapour Pressure: 7.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.4±3.0 kJ/mol
    Flash Point: 30.6±13.3 °C
    Index of Refraction: 1.427
    Molar Refractivity: 38.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): -1.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 26.3±3.0 dyne/cm
    Molar Volume: 147.8±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.414e+004
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-005  atm-m3/mole
   Group Method:   5.87E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.610E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -2.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6626
   Biowin2 (Non-Linear Model)     :   0.6812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6197
   Biowin6 (MITI Non-Linear Model):   0.6594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5184
 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):  988 Pa (7.41 mm Hg)
  Log Koa (Koawin est  ): 4.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-009 
       Octanol/air (Koa) model:  2.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-007 
       Mackay model           :  2.43E-007 
       Octanol/air (Koa) model:  1.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0120 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.76E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.9
      Log Koc:  2.393 

 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 = 0.992 (BCF = 9.81)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       11.8  hours
    Half-Life from Model Lake :      218.8  hours   (9.115 days)

 Removal In Wastewater Treatment:
    Total removal:               5.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                3.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            7.33         1000       
   Water     28.6            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 380 hr

    Click to predict properties on the Chemicalize site


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