ChemSpider 2D Image | 6-(2,4-Cyclohexadien-1-ylmethyl)-7-thia-2,4-diazabicyclo[4.1.0]hepta-1,3-dien-5-one | C11H10N2OS

6-(2,4-Cyclohexadien-1-ylmethyl)-7-thia-2,4-diazabicyclo[4.1.0]hepta-1,3-dien-5-one

  • Molecular FormulaC11H10N2OS
  • Average mass218.275 Da
  • Monoisotopic mass218.051376 Da
  • ChemSpider ID171482

More details:

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

6-(2,4-Cyclohexadien-1-ylmethyl)-7-thia-2,4-diazabicyclo[4.1.0]hepta-1,3-dien-5-on [German] [ACD/IUPAC Name]
6-(2,4-Cyclohexadien-1-ylmethyl)-7-thia-2,4-diazabicyclo[4.1.0]hepta-1,3-dien-5-one [ACD/IUPAC Name]
6-(2,4-Cyclohexadién-1-ylméthyl)-7-thia-2,4-diazabicyclo[4.1.0]hepta-1,3-dién-5-one [French] [ACD/IUPAC Name]
7-Thia-2,4-diazabicyclo[4.1.0]hepta-1,3-dien-5-one, 6-(2,4-cyclohexadien-1-ylmethyl)- [ACD/Index Name]
33086-27-0 [RN]
Basdene (TN)
D07519
Dihydro(phenylmethyl)thioxopyrimidinone
Pyrimidinone, dihydro(phenylmethyl)thioxo- (9CI)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 348.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 164.4±23.2 °C
Index of Refraction: 1.742
Molar Refractivity: 60.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.69
ACD/KOC (pH 5.5): 214.57
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.69
ACD/KOC (pH 7.4): 214.57
Polar Surface Area: 67 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 62.8±7.0 dyne/cm
Molar Volume: 150.7±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-006  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  87.75
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.988 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -7.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4597
   Biowin2 (Non-Linear Model)     :   0.1402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2492
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1926
 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):  0.00757 Pa (5.68E-005 mm Hg)
  Log Koa (Koawin est  ): 10.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000396 
       Octanol/air (Koa) model:  0.00452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0141 
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  0.266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.2042 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.832 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.244E+004
      Log Koc:  4.511 

 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 = 1.647 (BCF = 44.33)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.805E+005  hours   (2.419E+004 days)
    Half-Life from Model Lake : 6.333E+006  hours   (2.639E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.00803         0.567        1000       
   Water     14.7            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.375           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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