ChemSpider 2D Image | 2,4-Dimethyl-3-pentanamine | C7H17N

2,4-Dimethyl-3-pentanamine

  • Molecular FormulaC7H17N
  • Average mass115.217 Da
  • Monoisotopic mass115.136101 Da
  • ChemSpider ID70103

More details:

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

2,4-Dimethyl-3-pentanamin [German] [ACD/IUPAC Name]
2,4-Dimethyl-3-pentanamine [ACD/IUPAC Name]
2,4-Diméthyl-3-pentanamine [French] [ACD/IUPAC Name]
2,4-Dimethylpentan-3-amine
223-809-2 [EINECS]
3-Amino-2,4-dimethylpentane
3-Pentanamine, 2,4-dimethyl- [ACD/Index Name]
4083-57-2 [RN]
"2,4-DIMETHYLPENTAN-3-AMINE"|"2,4-DIMETHYLPENTAN-3-AMINE"
(1-isopropyl-2-methylpropyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UN2810 [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: 123.2±8.0 °C at 760 mmHg
Vapour Pressure: 13.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±3.0 kJ/mol
Flash Point: 22.3±13.3 °C
Index of Refraction: 1.423
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 148.9±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  116.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.754e+004
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25451 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.599E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -2.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8465
   Biowin2 (Non-Linear Model)     :   0.9229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2523
   Biowin6 (MITI Non-Linear Model):   0.2130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1975
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.31E+003 Pa (17.3 mm Hg)
  Log Koa (Koawin est  ): 4.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-009 
       Octanol/air (Koa) model:  1.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-008 
       Mackay model           :  1.04E-007 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7373 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.55E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.8
      Log Koc:  2.389 

 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 = 0.907 (BCF = 8.081)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.24  hours
    Half-Life from Model Lake :      267.2  hours   (11.13 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                2.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.698           4.78         1000       
   Water     30.2            360          1000       
   Soil      69              720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 380 hr

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