ChemSpider 2D Image | 2-Amino-2-ethyl-1,3-propanediol | C5H13NO2

2-Amino-2-ethyl-1,3-propanediol

  • Molecular FormulaC5H13NO2
  • Average mass119.162 Da
  • Monoisotopic mass119.094627 Da
  • ChemSpider ID7981

More details:

Featured data source
The Merck Index Online

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

1,3-Propanediol, 2-amino-2-ethyl- [ACD/Index Name]
115-70-8 [RN]
204-101-2 [EINECS]
2-Amino-1,3-dihydroxy-2-ethylpropane
2-Amino-2-ethyl-1,3-propandiol [German] [ACD/IUPAC Name]
2-Amino-2-ethyl-1,3-propanediol [ACD/IUPAC Name]
2-Amino-2-éthyl-1,3-propanediol [French] [ACD/IUPAC Name]
2-AMINO-2-ETHYL-1,3-PROPANEDIOL, TECH.
2-amino-2-ethylpropane-1,3-diol
MFCD00004680 [MDL number]
More...

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

0ADF1987D4 [DBID]
AI3-03358 [DBID]
AIDS018599 [DBID]
AIDS-018599 [DBID]
NSC 8803 [DBID]
NSC8803 [DBID]
UNII:0ADF1987D4 [DBID]
UNII-0ADF1987D4 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 273.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.4±6.0 kJ/mol
Flash Point: 115.6±21.8 °C
Index of Refraction: 1.491
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -3.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 109.8±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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00198  (Modified Grain method)
    MP  (exp database):  37.5 deg C
    BP  (exp database):  152.5 @ 10 mm Hg deg C
    Subcooled liquid VP: 0.00257 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):  1e+006
       log Kow used: -0.60 (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 :   3.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -8.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9782
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0681  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8246  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9295
   Biowin6 (MITI Non-Linear Model):   0.9253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9431
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.343 Pa (0.00257 mm Hg)
  Log Koa (Koawin est  ): 8.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-006 
       Octanol/air (Koa) model:  4.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000316 
       Mackay model           :  0.0007 
       Octanol/air (Koa) model:  0.00381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6378 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.029E+007  hours   (8.454E+005 days)
    Half-Life from Model Lake : 2.213E+008  hours   (9.222E+006 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       0.000741        8.38         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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