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ChemSpider 2D Image | TY2800000 | C3H9NO2

TY2800000

  • Molecular FormulaC3H9NO2
  • Average mass91.109 Da
  • Monoisotopic mass91.063332 Da
  • ChemSpider ID66243

More details:






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

(±)-3-Amino-1,2-propanediol
1,2-Propanediol, 3-amino- [ACD/Index Name]
210-475-8 [EINECS]
3-Amino-1,2-proopanediol
3-Amino-1,2-propandiol [German] [ACD/IUPAC Name]
3-Amino-1,2-propanediol [ACD/IUPAC Name]
3-Amino-1,2-propanediol [French] [ACD/IUPAC Name]
3-amino-1,2-propanediol; (±)-3-aminopropane-1,2-diol
3-Aminopropan-1,2-diol
3-aminopropane-1,2-diol
More...

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

MFCD00008140 [DBID]
RH369P864X [DBID]
UNII:RH369P864X [DBID]
09265_FLUKA [DBID]
A76001_ALDRICH [DBID]
AI3-11002 [DBID]
AIDS018597 [DBID]
AIDS-018597 [DBID]
BRN 1719121 [DBID]
CCRIS 4693 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 266.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.6±6.0 kJ/mol
Flash Point: 115.1±21.8 °C
Index of Refraction: 1.496
Molar Refractivity: 22.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.98
ACD/LogD (pH 5.5): -4.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 77.1±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) =  -2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0275  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  265 dec. deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.25 (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 :   1.79E-011  atm-m3/mole
   Group Method:   2.68E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.297E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.25  (KowWin est)
  Log Kaw used:  -9.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1755
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3422  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0185  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8448
   Biowin6 (MITI Non-Linear Model):   0.9152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1650
 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):  3.31 Pa (0.0248 mm Hg)
  Log Koa (Koawin est  ): 6.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-007 
       Octanol/air (Koa) model:  1.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-005 
       Mackay model           :  7.26E-005 
       Octanol/air (Koa) model:  0.000151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2575 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.27E-005 (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: -2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.122E+007  hours   (1.301E+006 days)
    Half-Life from Model Lake : 3.406E+008  hours   (1.419E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00063         5.55         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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