ChemSpider 2D Image | (S)-4-Benzylmorpholine-2-carboxylic acid | C12H15NO3

(S)-4-Benzylmorpholine-2-carboxylic acid

  • Molecular FormulaC12H15NO3
  • Average mass221.252 Da
  • Monoisotopic mass221.105194 Da
  • ChemSpider ID643625

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-4-Benzyl-2-morpholincarbonsäure [German] [ACD/IUPAC Name]
(2S)-4-Benzyl-2-morpholinecarboxylic acid [ACD/IUPAC Name]
(S)-4-Benzylmorpholine-2-carboxylic acid
1030837-49-0 [RN]
2-Morpholinecarboxylic acid, 4-(phenylmethyl)-, (2S)- [ACD/Index Name]
Acide (2S)-4-benzyl-2-morpholinecarboxylique [French] [ACD/IUPAC Name]
(2S)-4-BENZYLMORPHOLINE-2-CARBOXYLIC ACID
(S)-4-Benzylmorpholine-2-carboxylicacid
[1030837-49-0] [RN]
4-Benzylmorpholine-2-carboxylic Acid
More...

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

ZINC00158720 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 372.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 179.2±27.9 °C
Index of Refraction: 1.572
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 179.1±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) =  -2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  5.388e+004
       log Kow used: -2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4512e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.047E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.66  (KowWin est)
  Log Kaw used:  -10.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2904
   Biowin2 (Non-Linear Model)     :   0.0341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8334  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2087
   Biowin6 (MITI Non-Linear Model):   0.0680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8961
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 7.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  1.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.00099 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.0617 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.82
      Log Koc:  1.358 

 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: -2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.216E+008  hours   (3.423E+007 days)
    Half-Life from Model Lake : 8.963E+009  hours   (3.735E+008 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       7.32e-005       1.85         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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