ChemSpider 2D Image | N-(2,2-Dimethylpropyl)-2,2-dimethyl-1-propanamine | C10H23N

N-(2,2-Dimethylpropyl)-2,2-dimethyl-1-propanamine

  • Molecular FormulaC10H23N
  • Average mass157.296 Da
  • Monoisotopic mass157.183044 Da
  • ChemSpider ID2989241

More details:

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

1-Propanamine, N-(2,2-dimethylpropyl)-2,2-dimethyl- [ACD/Index Name]
N-(2,2-Dimethylpropyl)-2,2-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
N-(2,2-Dimethylpropyl)-2,2-dimethyl-1-propanamine [ACD/IUPAC Name]
N-(2,2-Diméthylpropyl)-2,2-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
N-(2,2-Dimethylpropyl)-2,2-dimethylpropan-1-amine
77954-69-9 [RN]
bis(2,2-dimethylpropyl)amine
dineopentylamine
MFCD00962253

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

Density: 0.8±0.1 g/cm3
Boiling Point: 175.6±8.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 41.1±9.3 °C
Index of Refraction: 1.426
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.10
Polar Surface Area: 12 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 202.5±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  687.9
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2662.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-004  atm-m3/mole
   Group Method:   3.01E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.920E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -2.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4586
   Biowin2 (Non-Linear Model)     :   0.1734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5140
   Biowin6 (MITI Non-Linear Model):   0.3713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0805
 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):  280 Pa (2.1 mm Hg)
  Log Koa (Koawin est  ): 5.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-008 
       Octanol/air (Koa) model:  1.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-007 
       Mackay model           :  8.57E-007 
       Octanol/air (Koa) model:  1.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3717 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  755
      Log Koc:  2.878 

 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 = 2.021 (BCF = 105)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.000301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.719  hours
    Half-Life from Model Lake :      145.7  hours   (6.072 days)

 Removal In Wastewater Treatment:
    Total removal:              23.66  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    12.79  percent
    Total to Air:               10.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.238           3.01         1000       
   Water     12.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.938           8.1e+003     0          
     Persistence Time: 893 hr

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