ChemSpider 2D Image | suril | C20H20ClN5O3S2

suril

  • Molecular FormulaC20H20ClN5O3S2
  • Average mass477.987 Da
  • Monoisotopic mass477.069611 Da
  • ChemSpider ID37353

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

1-Piperazinecarboxylic acid, 4-methyl-, 6-(7-chloro-1,8-naphthyridin-2-yl)-2,3,6,7-tetrahydro-7-oxo-5H-1,4-dithiino[2,3-c]pyrrol-5-yl ester [ACD/Index Name]
258-794-1 [EINECS]
4-Méthyl-1-pipérazinecarboxylate de 6-(7-chloro-1,8-naphtyridin-2-yl)-7-oxo-2,3,6,7-tétrahydro-5H-[1,4]dithiino[2,3-c]pyrrol-5-yle [French] [ACD/IUPAC Name]
4-Methyl-1-piperazinecarboxylic acid 6-(7-chloro-1,8-naphthyridin-2-yl)-2,3,6,7-tetrahydro-7-oxo-5H-1,4-dithiino[2,3-c]pyrrol-5-yl ester
53813-83-5 [RN]
6-(7-Chlor-1,8-naphthyridin-2-yl)-7-oxo-2,3,6,7-tetrahydro-5H-[1,4]dithiino[2,3-c]pyrrol-5-yl-4-methyl-1-piperazincarboxylat [German] [ACD/IUPAC Name]
6-(7-Chloro-1,8-naphthyridin-2-yl)-5-(4-methylpiperazin-1-yl)carbonyloxy-7-oxo-2,3,6,7-tetrahydro-1,4-dithiino[2,3-c]pyrrole
6-(7-Chloro-1,8-naphthyridin-2-yl)-7-oxo-2,3,6,7-tetrahydro-5H-[1,4]dithiino[2,3-c]pyrrol-5-yl 4-methyl-1-piperazinecarboxylate [ACD/IUPAC Name]
6-(7-Chloro-1,8-naphthyridin-2-yl)-7-oxo-2,3,6,7-tetrahydro-5H-[1,4]dithiino[2,3-c]pyrrol-5-yl 4-methylpiperazine-1-carboxylate
Clexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4701 [DBID]
GRP 31264 [DBID]
RP 31264 [DBID]
RP-31264 [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: 651.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.0±31.5 °C
Index of Refraction: 1.757
Molar Refractivity: 123.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 2.75
ACD/KOC (pH 5.5): 30.14
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 46.50
ACD/KOC (pH 7.4): 509.02
Polar Surface Area: 129 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 88.6±5.0 dyne/cm
Molar Volume: 300.4±5.0 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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-014  (Modified Grain method)
    MP  (exp database):  280 deg C
    Subcooled liquid VP: 9.7E-012 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):  13.73
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4742.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.779E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -18.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4220
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5806  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1038  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5413
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3508
 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):  1.29E-009 Pa (9.7E-012 mm Hg)
  Log Koa (Koawin est  ): 21.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+003 
       Octanol/air (Koa) model:  2.51E+008 
   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 = 252.2312 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  6.996E+005
      Log Koc:  5.845 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.975 (BCF = 9.447)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.526E+017  hours   (1.469E+016 days)
    Half-Life from Model Lake : 3.847E+018  hours   (1.603E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       2.86e-009       0.676        1000       
   Water     18.7            4.32e+003    1000       
   Soil      81.2            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 3.54e+003 hr

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