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Search term: MF = 'C_{13}H_{22}NO_{3}'
ChemSpider 2D Image | (2R)-2-Hydroxy-N-[(2R)-2-hydroxypropyl]-3-(2-methylphenoxy)-1-propanaminium | C13H22NO3

(2R)-2-Hydroxy-N-[(2R)-2-hydroxypropyl]-3-(2-methylphenoxy)-1-propanaminium

  • Molecular FormulaC13H22NO3
  • Average mass240.318 Da
  • Monoisotopic mass240.159424 Da
  • ChemSpider ID6139234

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-Hydroxy-N-[(2R)-2-hydroxypropyl]-3-(2-methylphenoxy)-1-propanaminium [ACD/IUPAC Name]
(2R)-2-Hydroxy-N-[(2R)-2-hydroxypropyl]-3-(2-methylphenoxy)-1-propanaminium [German] [ACD/IUPAC Name]
(2R)-2-Hydroxy-N-[(2R)-2-hydroxypropyl]-3-(2-méthylphénoxy)-1-propanaminium [French] [ACD/IUPAC Name]
1-Propanaminium, 2-hydroxy-N-[(2R)-2-hydroxypropyl]-3-(2-methylphenoxy)-, (2R)- [ACD/Index Name]

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

ZINC05936028 [DBID]

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

Density:
Boiling Point: 414.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 204.6±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -1.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.81
Polar Surface Area: 66 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-008  (Modified Grain method)
    Subcooled liquid VP: 7.84E-007 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):  4.606e+004
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6937e+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 :   3.30E-013  atm-m3/mole
   Group Method:   2.81E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.647E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -10.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2915
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8817  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8132  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6726
   Biowin6 (MITI Non-Linear Model):   0.6363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3701
 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):  0.000105 Pa (7.84E-007 mm Hg)
  Log Koa (Koawin est  ): 11.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  0.148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.509 
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.9443 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.603 (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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.745E+009  hours   (1.144E+008 days)
    Half-Life from Model Lake : 2.994E+010  hours   (1.248E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.61e-005       1.87         1000       
   Water     35.3            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr

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