ChemSpider 2D Image | (1,4,5,6-Tetrahydro-2-pyrimidinylsulfanyl)acetic acid | C6H10N2O2S

(1,4,5,6-Tetrahydro-2-pyrimidinylsulfanyl)acetic acid

  • Molecular FormulaC6H10N2O2S
  • Average mass174.221 Da
  • Monoisotopic mass174.046295 Da
  • ChemSpider ID2389822

More details:

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

(1,4,5,6-Tetrahydro-2-pyrimidinylsulfanyl)acetic acid [ACD/IUPAC Name]
(1,4,5,6-Tetrahydro-2-pyrimidinylsulfanyl)essigsäure [German] [ACD/IUPAC Name]
(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)acetic acid
(1,4,5,6-Tetrahydro-pyrimidin-2-ylsulfanyl)-acetic acid
2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)acetic acid
575497-40-4 [RN]
Acetic acid, 2-[(1,4,5,6-tetrahydro-2-pyrimidinyl)thio]- [ACD/Index Name]
Acide (1,4,5,6-tétrahydro-2-pyrimidinylsulfanyl)acétique [French] [ACD/IUPAC Name]
(1,4,5,6-Tetrahydro-pyrimidin-2-ylsulfanyl)-acetic
(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04035518 [DBID]
BAS 02064024 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 342.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.4±6.0 kJ/mol
Flash Point: 161.0±28.4 °C
Index of Refraction: 1.647
Molar Refractivity: 43.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -2.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 119.0±7.0 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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-007  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  2.589e+004
       log Kow used: 0.88 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.152E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -11.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7373
   Biowin2 (Non-Linear Model)     :   0.7646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1788  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4836
   Biowin6 (MITI Non-Linear Model):   0.4427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6888
 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):  0.000964 Pa (7.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00311 
       Octanol/air (Koa) model:  0.895 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9298 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.26
      Log Koc:  1.435 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.518E+010  hours   (6.326E+008 days)
    Half-Life from Model Lake : 1.656E+011  hours   (6.901E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.31e-006       3.06         1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr

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