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ChemSpider 2D Image | D-carbocysteine | C5H9NO4S

D-carbocysteine

  • Molecular FormulaC5H9NO4S
  • Average mass179.194 Da
  • Monoisotopic mass179.025223 Da
  • ChemSpider ID4954681
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

256-722-3 [EINECS]
D-carbocysteine
D-Cysteine, S-(carboxymethyl)- [ACD/Index Name]
QVYZ1S1VQ &&D or S Form [WLN]
S-(Carboxymethyl)-D-cystein [German] [ACD/IUPAC Name]
S-(Carboxymethyl)-D-cysteine [ACD/IUPAC Name]
S-(Carboxyméthyl)-D-cystéine [French] [ACD/IUPAC Name]
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid
(2R)-2-amino-3-(carboxymethylthio)propanoic acid
(2R)-2-amino-3-(carboxymethylthio)propionic acid
More...

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

0315LV4X5V [DBID]
21905_FLUKA [DBID]
C03727 [DBID]
C7757_SIGMA [DBID]
CHEBI:16163 [DBID]
D00175 [DBID]
UNII:0315LV4X5V [DBID]
UNII-0315LV4X5V [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 417.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±6.0 kJ/mol
Flash Point: 206.2±28.7 °C
Index of Refraction: 1.588
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): -3.75
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: 126 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 78.0±3.0 dyne/cm
Molar Volume: 118.3±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) =  -4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-007  (Modified Grain method)
    MP  (exp database):  206 deg C
    Subcooled liquid VP: 1.26E-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):  1e+006
       log Kow used: -4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9002e+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 :   1.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.584E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.24  (KowWin est)
  Log Kaw used:  -14.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9614
   Biowin2 (Non-Linear Model)     :   0.9458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5568  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4036  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6228
   Biowin6 (MITI Non-Linear Model):   0.5241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2730
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 10.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.00293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8084 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.68
      Log Koc:  1.426 

 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: -4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.642E+012  hours   (2.767E+011 days)
    Half-Life from Model Lake : 7.246E+013  hours   (3.019E+012 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       4.28e-009       4.68         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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