ChemSpider 2D Image | J1JKGKA063 | C7H17NO

J1JKGKA063

  • Molecular FormulaC7H17NO
  • Average mass131.216 Da
  • Monoisotopic mass131.131012 Da
  • ChemSpider ID88003

More details:

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

1-(Isopropylamino)-2-methyl-2-propanol [ACD/IUPAC Name]
1-(Isopropylamino)-2-methyl-2-propanol [German] [ACD/IUPAC Name]
1-(Isopropylamino)-2-méthyl-2-propanol [French] [ACD/IUPAC Name]
1-Isopropylamino-2-Methyl-2-Propanol
2-Propanol, 2-methyl-1-[(1-methylethyl)amino]- [ACD/Index Name]
85771-09-1 [RN]
J1JKGKA063
MFCD00086567
1-(isopropylamino)-2-methylpropan-2-ol
2-methyl-1-(propan-2-ylamino)propan-2-ol
More...

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

NSC 128243 [DBID]
NSC128243 [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: 197.9±13.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 50.5±6.0 kJ/mol
    Flash Point: 60.2±10.5 °C
    Index of Refraction: 1.437
    Molar Refractivity: 39.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.61
    ACD/LogD (pH 5.5): -2.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 32 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 28.3±3.0 dyne/cm
    Molar Volume: 150.8±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.45  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.665e+005
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.915E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -6.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6550
   Biowin2 (Non-Linear Model)     :   0.6300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7215  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4231
   Biowin6 (MITI Non-Linear Model):   0.3229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2210
 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):  53.3 Pa (0.4 mm Hg)
  Log Koa (Koawin est  ): 7.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E-008 
       Octanol/air (Koa) model:  1.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-006 
       Mackay model           :  4.5E-006 
       Octanol/air (Koa) model:  0.000816 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.5577 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.676
      Log Koc:  0.938 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.672E+005  hours   (1.113E+004 days)
    Half-Life from Model Lake : 2.915E+006  hours   (1.215E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0285          2.22         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 910 hr

    Click to predict properties on the Chemicalize site


    Advertisement