ChemSpider 2D Image | 2,3,-DIHYDROXYBENZOYLSERINE | C10H11NO6

2,3,-DIHYDROXYBENZOYLSERINE

  • Molecular FormulaC10H11NO6
  • Average mass241.197 Da
  • Monoisotopic mass241.058640 Da
  • ChemSpider ID133509

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,3,-DIHYDROXYBENZOYLSERINE
L-Serine, N-(2,3-dihydroxybenzoyl)- [ACD/Index Name]
N-(2,3-Dihydroxybenzoyl)-L-serin [German] [ACD/IUPAC Name]
N-(2,3-Dihydroxybenzoyl)-L-serine [ACD/IUPAC Name]
N-(2,3-Dihydroxybenzoyl)-L-sérine [French] [ACD/IUPAC Name]
(2S)-2-[(2,3-dihydroxyphenyl)formamido]-3-hydroxypropanoic acid
127658-43-9 [RN]
2-(2,3-Dihydroxybenzoyl)amino-3-hydroxy-propanoate
2-(2,3-dihydroxybenzoyl)amino-3-hydroxy-propanoic acid
2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C04204 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 553.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 288.6±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -2.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 87.9±3.0 dyne/cm
Molar Volume: 152.2±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) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-010 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):  4.592e+005
       log Kow used: -0.77 (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:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.879E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -19.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3059
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2493  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2996  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6153
   Biowin6 (MITI Non-Linear Model):   0.5632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3230
 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):  1.61E-008 Pa (1.21E-010 mm Hg)
  Log Koa (Koawin est  ): 18.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  186 
       Octanol/air (Koa) model:  2.14E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7135 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (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: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.906E+018  hours   (7.943E+016 days)
    Half-Life from Model Lake :  2.08E+019  hours   (8.665E+017 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       1.16e-010       6.63         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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