ChemSpider 2D Image | acetamide, 2-[(4-amino-1,6-dihydro-6-oxo-2-pyrimidinyl)thio]-N-(4-chloro-2-methylphenyl)- | C13H13ClN4O2S

acetamide, 2-[(4-amino-1,6-dihydro-6-oxo-2-pyrimidinyl)thio]-N-(4-chloro-2-methylphenyl)-

  • Molecular FormulaC13H13ClN4O2S
  • Average mass324.786 Da
  • Monoisotopic mass324.044769 Da
  • ChemSpider ID3200026

More details:

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

2-[(4-Amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-chlor-2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-chloro-2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
acetamide, 2-[(4-amino-1,6-dihydro-6-oxo-2-pyrimidinyl)thio]-N-(4-chloro-2-methylphenyl)-
Acetamide, 2-[(6-amino-1,4-dihydro-4-oxo-2-pyrimidinyl)thio]-N-(4-chloro-2-methylphenyl)- [ACD/Index Name]
2-(6-amino-4-oxo(3-hydropyrimidin-2-ylthio))-N-(4-chloro-2-methylphenyl)acetamide
2-[(4-amino-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-chloro-2-methylphenyl)acetamide
2-[(4-AMINO-6-OXO-1H-PYRIMIDIN-2-YL)SULFANYL]-N-(4-CHLORO-2-METHYLPHENYL)ACETAMIDE
2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide

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

ZINC05238120 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 82.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.99
ACD/KOC (pH 5.5): 93.58
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.58
ACD/KOC (pH 7.4): 83.91
Polar Surface Area: 122 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 213.3±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-014  (Modified Grain method)
    Subcooled liquid VP: 1.5E-011 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):  731.5
       log Kow used: -0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8657e+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 :   4.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.688E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -14.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8292
   Biowin2 (Non-Linear Model)     :   0.6813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1702  (months      )
   Biowin4 (Primary Survey Model) :   3.3940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0337
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6624
 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):  2E-009 Pa (1.5E-011 mm Hg)
  Log Koa (Koawin est  ): 14.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+003 
       Octanol/air (Koa) model:  69 
   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 = 106.6934 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  8821
      Log Koc:  3.946 

 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: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.259E+013  hours   (9.414E+011 days)
    Half-Life from Model Lake : 2.465E+014  hours   (1.027E+013 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       6.12e-005       2.37         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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