ChemSpider 2D Image | N-(2-Propyn-1-yl)-2-propyn-1-amine | C6H7N

N-(2-Propyn-1-yl)-2-propyn-1-amine

  • Molecular FormulaC6H7N
  • Average mass93.127 Da
  • Monoisotopic mass93.057846 Da
  • ChemSpider ID21835

More details:






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

230-036-4 [EINECS]
2-Propyn-1-amine, N-2-propyn-1-yl- [ACD/Index Name]
N-(2-Propin-1-yl)-2-propin-1-amin [German] [ACD/IUPAC Name]
N-(2-Propyn-1-yl)-2-propyn-1-amine [ACD/IUPAC Name]
N-(2-Propyn-1-yl)-2-propyn-1-amine [French] [ACD/IUPAC Name]
N-(Prop-2-yn-1-yl)prop-2-yn-1-amine
(HC.$.CCH2)2NH
2-Propyn-1-amine, N-2-propynyl-
2-Propyn-1-amine, N-2-propynyl- (9CI)
2-Propyn-1-amine,N-2-propyn-1-yl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1735854 [DBID]
NSC 80652 [DBID]
NSC80652 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 176.6±0.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 43.3±0.0 °C
Index of Refraction: 1.472
Molar Refractivity: 29.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.03
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 49.36
Polar Surface Area: 12 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 103.9±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.635e+005
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4069e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -4.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8570
   Biowin2 (Non-Linear Model)     :   0.9425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0178  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7567  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5672
   Biowin6 (MITI Non-Linear Model):   0.6015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0654
 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):  1.08E+003 Pa (8.07 mm Hg)
  Log Koa (Koawin est  ): 4.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-009 
       Octanol/air (Koa) model:  1.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-007 
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  1.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.3724 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.360 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.62E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.1
      Log Koc:  2.191 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      714.4  hours   (29.77 days)
    Half-Life from Model Lake :       7874  hours   (328.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.396           2.72         1000       
   Water     47.5            360          1000       
   Soil      52              720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 340 hr




                    

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