ChemSpider 2D Image | 1-(Diethylamino)-2-propanol | C7H17NO

1-(Diethylamino)-2-propanol

  • Molecular FormulaC7H17NO
  • Average mass131.216 Da
  • Monoisotopic mass131.131012 Da
  • ChemSpider ID86083

More details:

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

1-(Diethylamino)-2-propanol [ACD/IUPAC Name]
1-(Diethylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(Diéthylamino)-2-propanol [French] [ACD/IUPAC Name]
1-(diethylamino)propan-2-ol
2-Propanol, 1- (diethylamino)-
2-Propanol, 1-(diethylamino)- [ACD/Index Name]
4402-32-8 [RN]
(E)-4-((7H-purin-6-yl)amino)-2-methylbut-2-en-1-ol
[303180-11-2] [RN]
[4402-32-8] [RN]
More...

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

147821 [DBID]
969221 [DBID]
AIDS018581 [DBID]
AIDS-018581 [DBID]
MFCD00004535 [DBID]
NSC 6304 [DBID]
NSC6304 [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: 156.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.8±6.0 kJ/mol
Flash Point: 33.3±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -2.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 23 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 149.2±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.225  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.714e+005
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7513e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-009  atm-m3/mole
   Group Method:   6.00E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -6.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6385
   Biowin2 (Non-Linear Model)     :   0.5101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8144  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4969
   Biowin6 (MITI Non-Linear Model):   0.5372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4326
 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):  26.7 Pa (0.2 mm Hg)
  Log Koa (Koawin est  ): 7.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  4.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-006 
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  0.000333 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.0500 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.244
      Log Koc:  0.966 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  6E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.118E+005  hours   (4658 days)
    Half-Life from Model Lake :  1.22E+006  hours   (5.081E+004 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       0.0981          2.49         1000       
   Water     40.1            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 493 hr

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