ChemSpider 2D Image | Diisopropylazanide | C6H14N

Diisopropylazanide

  • Molecular FormulaC6H14N
  • Average mass100.183 Da
  • Monoisotopic mass100.113174 Da
  • ChemSpider ID4239416

  • Charge - Charge

More details:

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

2-Propanamine, N-(1-methylethyl)-, ion(1-) [ACD/Index Name]
Diisopropylazanid [German] [ACD/IUPAC Name]
Diisopropylazanide [ACD/IUPAC Name]
Diisopropylazanide [French] [ACD/IUPAC Name]
diisopropylamide

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

Density:
Boiling Point: 83.9±0.0 °C at 760 mmHg
Vapour Pressure: 74.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.4±0.0 kJ/mol
Flash Point: -6.1±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.64
    Log Kow (Exper. database match) =  1.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  87.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.659  (Modified Grain method)
    MP  (exp database):  216-218 deg C
    BP  (exp database):  83.9 deg C
    VP  (exp database):  7.94E+01 mm Hg at 25 deg C
    Subcooled liquid VP: 6.15E+003 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.531e+004
       log Kow used: 1.40 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.1e+005 mg/L (25 deg C)
        Exper. Ref:  PARRISH,CF (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1167e+005 mg/L
    Wat Sol (Exper. database match) =  110000.00
       Exper. Ref:  PARRISH,CF (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.60E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (exp database)
  Log Kaw used:  -2.406  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.9359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0000  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3447
   Biowin6 (MITI Non-Linear Model):   0.3096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3634
 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):  8.2E+005 Pa (6.15E+003 mm Hg)
  Log Koa (Koawin est  ): 3.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-012 
       Octanol/air (Koa) model:  1.57E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-010 
       Mackay model           :  2.93E-010 
       Octanol/air (Koa) model:  1.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7531 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.12E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109
      Log Koc:  2.037 

 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 = 0.378 (BCF = 2.388)
       log Kow used: 1.40 (expkow database)

 Volatilization from Water:
    Henry LC:  9.6E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      7.161  hours
    Half-Life from Model Lake :      162.5  hours   (6.77 days)

 Removal In Wastewater Treatment:
    Total removal:               6.58  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                4.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.723           2.57         1000       
   Water     42.2            360          1000       
   Soil      57              720          1000       
   Sediment  0.0954          3.24e+003    0          
     Persistence Time: 263 hr

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