ChemSpider 2D Image | butynamine | C10H19N

butynamine

  • Molecular FormulaC10H19N
  • Average mass153.265 Da
  • Monoisotopic mass153.151749 Da
  • ChemSpider ID164936

More details:






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

3735-65-7 [RN]
3-Butyn-2-amine, N-(1,1-dimethylethyl)-N,2-dimethyl- [ACD/Index Name]
butinamina [Spanish] [INN]
butynamine [INN]
butynamine [French] [INN]
Butynamine [INN]
butynaminum [Latin] [INN]
N-(tert-Butyl)-N,1,1-trimethyl-2-propynylamine
N-(tert-Butyl)-N,2-dimethyl-3-butyn-2-amine
N,2-Dimethyl-N-(2-methyl-2-propanyl)-3-butin-2-amin [German] [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 182.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 56.7±16.7 °C
Index of Refraction: 1.452
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 2.79
ACD/KOC (pH 7.4): 31.01
Polar Surface Area: 3 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 184.7±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5670
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5633.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -2.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1015
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1814  (months      )
   Biowin4 (Primary Survey Model) :   3.0317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3090
   Biowin6 (MITI Non-Linear Model):   0.1389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3847
 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):  491 Pa (3.68 mm Hg)
  Log Koa (Koawin est  ): 5.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-009 
       Octanol/air (Koa) model:  5.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.21E-007 
       Mackay model           :  4.89E-007 
       Octanol/air (Koa) model:  4.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1012 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.709 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): 3.55E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  573
      Log Koc:  2.758 

 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 = 1.212 (BCF = 16.28)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.29  hours
    Half-Life from Model Lake :      357.9  hours   (14.91 days)

 Removal In Wastewater Treatment:
    Total removal:               4.75  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.90  percent
    Total to Air:                1.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.188           3.42         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 1.12e+003 hr




                    

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