ChemSpider 2D Image | 1,3-Bis(isopropylamino)-2-propanol | C9H22N2O

1,3-Bis(isopropylamino)-2-propanol

  • Molecular FormulaC9H22N2O
  • Average mass174.284 Da
  • Monoisotopic mass174.173218 Da
  • ChemSpider ID240960

More details:

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

1,3-BIS((1-METHYLETHYL)AMINO)PROPAN-2-OL
1,3-Bis(isopropylamino)-2-propanol [German] [ACD/IUPAC Name]
1,3-Bis(isopropylamino)-2-propanol [ACD/IUPAC Name]
1,3-Bis(isopropylamino)-2-propanol [French] [ACD/IUPAC Name]
1,3-bis(isopropylamino)propan-2-ol
2-Propanol, 1,3-bis[(1-methylethyl)amino]- [ACD/Index Name]
343785-33-1 [RN]
1,3-bis(propan-2-ylamino)propan-2-ol
MFCD20679006

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

W10T5DVF8Q [DBID]
AIDS060611 [DBID]
AIDS-060611 [DBID]
NSC119505 [DBID]
UNII:W10T5DVF8Q [DBID]
UNII-W10T5DVF8Q [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: 268.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.8±6.0 kJ/mol
Flash Point: 77.7±13.7 °C
Index of Refraction: 1.454
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -3.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 193.4±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00263  (Modified Grain method)
    Subcooled liquid VP: 0.00328 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.071e+005
       log Kow used: 0.08 (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 :   7.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -10.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1310
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0229  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8123  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3698
   Biowin6 (MITI Non-Linear Model):   0.1926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5596
 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):  0.437 Pa (0.00328 mm Hg)
  Log Koa (Koawin est  ): 10.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-006 
       Octanol/air (Koa) model:  0.00959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000248 
       Mackay model           :  0.000548 
       Octanol/air (Koa) model:  0.434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.5338 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.86
      Log Koc:  1.542 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+009  hours   (4.283E+007 days)
    Half-Life from Model Lake : 1.121E+010  hours   (4.672E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.76e-005       1.32         1000       
   Water     38.4            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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