Found 1 result

Search term: SWVUWKUFMMUEDC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-(Diisopropylamino)butanenitrile | C10H20N2

4-(Diisopropylamino)butanenitrile

  • Molecular FormulaC10H20N2
  • Average mass168.279 Da
  • Monoisotopic mass168.162643 Da
  • ChemSpider ID75596

More details:

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

13858-50-9 [RN]
237-593-2 [EINECS]
4-(Diisopropylamino)butanenitrile [ACD/IUPAC Name]
4-(Diisopropylamino)butanenitrile [French] [ACD/IUPAC Name]
4-(Diisopropylamino)butannitril [German] [ACD/IUPAC Name]
4-(DIISOPROPYLAMINO)-BUTYRONITRILE
4-[Bis(1-methylethyl)amino]butanenitrile
Butanenitrile, 4-[bis(1-methylethyl)amino]- [ACD/Index Name]
[13858-50-9] [RN]
4-(Diisopropylamino)butyronitrile
More...

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

MFCD00026377 [DBID]
NSC76610 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 245.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±3.0 kJ/mol
    Flash Point: 87.1±11.9 °C
    Index of Refraction: 1.445
    Molar Refractivity: 51.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): -1.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 27 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 30.6±3.0 dyne/cm
    Molar Volume: 195.0±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0482  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8940
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -5.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7692
   Biowin2 (Non-Linear Model)     :   0.9544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2469
   Biowin6 (MITI Non-Linear Model):   0.1454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8108
 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):  6.15 Pa (0.0461 mm Hg)
  Log Koa (Koawin est  ): 7.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E-007 
       Octanol/air (Koa) model:  5.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.76E-005 
       Mackay model           :  3.9E-005 
       Octanol/air (Koa) model:  0.00042 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7933 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.83E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  317.4
      Log Koc:  2.502 

 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 = 0.732 (BCF = 5.4)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9163  hours   (381.8 days)
    Half-Life from Model Lake : 1.001E+005  hours   (4170 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           2.26         1000       
   Water     32.7            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 814 hr

    Click to predict properties on the Chemicalize site


    Advertisement