ChemSpider 2D Image | 2804071 | C9H13NO2

2804071

  • Molecular FormulaC9H13NO2
  • Average mass167.205 Da
  • Monoisotopic mass167.094635 Da
  • ChemSpider ID107037
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1S,2S)-(+)-2-Amino-1-phenyl-1,3-propanediol
(1S,2S)-2-Amino-1-phenyl-1,3-propandiol [German] [ACD/IUPAC Name]
(1S,2S)-2-Amino-1-phenyl-1,3-propanediol [ACD/IUPAC Name]
(1S,2S)-2-Amino-1-phényl-1,3-propanediol [French] [ACD/IUPAC Name]
(1s,2s)-2-amino-1-phenylpropane-1,3-diol
1,3-Propanediol, 2-amino-1-phenyl-, (1S,2S)- [ACD/Index Name]
221-985-5 [EINECS]
2804071
3306-06-7 [RN]
L-(+)-Threo-2-Amino-1-Phenyl-1,3-Propanediol
More...

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

MFCD00004503 [DBID]
186546_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-35525]
    • Safety:

      20/21/22 Novochemy [NC-35525]
      20/21/36/37/39 Novochemy [NC-35525]
      26-37 Alfa Aesar 42183
      36/37/38 Alfa Aesar 42183
      GHS07 Biosynth W-107071
      GHS07; GHS09 Novochemy [NC-35525]
      H304; H403 Novochemy [NC-35525]
      H315; H319; H335 Biosynth W-107071
      H315-H319-H335 Alfa Aesar 42183
      P261; P305+P351+P338 Biosynth W-107071
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 42183
      P332+P313; P305+P351+P338 Novochemy [NC-35525]
      R22 Novochemy [NC-35525]
      TBC SynQuest 4656-1-3N
      Warning Alfa Aesar 42183
      Warning Biosynth W-107071
      Warning Novochemy [NC-35525]
      Xi Abblis Chemicals AB1009499

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

Density: 1.2±0.1 g/cm3
Boiling Point: 360.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 171.9±26.5 °C
Index of Refraction: 1.594
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -2.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 138.6±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-006  (Modified Grain method)
    Subcooled liquid VP: 2.02E-005 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):  8.462e+005
       log Kow used: -0.14 (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
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.292E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -10.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2673
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9136  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6003
   Biowin6 (MITI Non-Linear Model):   0.6491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9132
 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):  0.00269 Pa (2.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.00302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0387 
       Mackay model           :  0.0818 
       Octanol/air (Koa) model:  0.195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.5743 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.258E+008  hours   (2.191E+007 days)
    Half-Life from Model Lake : 5.735E+009  hours   (2.39E+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       3.52e-005       3.91         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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