ChemSpider 2D Image | MFCD00572398 | C11H11ClN2S

MFCD00572398

  • Molecular FormulaC11H11ClN2S
  • Average mass238.736 Da
  • Monoisotopic mass238.033142 Da
  • ChemSpider ID630731

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

4-Chlor-2-ethyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-CHLORO-2-ETHYL-6,7-DIHYDRO-5H-CYCLOPENTA(4,5)THIENO(2,3-D)PYRIMIDINE
4-Chloro-2-ethyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-Chloro-2-éthyl-6,7-dihydro-5H-cyclopenta[4,5]thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine, 4-chloro-2-ethyl-6,7-dihydro- [ACD/Index Name]
MFCD00572398
12-CHLORO-10-ETHYL-7-THIA-9,11-DIAZATRICYCLO[6.4.0.0(2,6)]DODECA-1(8),2(6),9,11-TETRAENE
12-chloro-10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraene
12-chloro-10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(8),2(6),9,11-tetraene
1623-92-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00126591 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 301.6±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.0±3.0 kJ/mol
    Flash Point: 136.2±22.9 °C
    Index of Refraction: 1.677
    Molar Refractivity: 65.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 940.00
    ACD/KOC (pH 5.5): 4674.72
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 940.07
    ACD/KOC (pH 7.4): 4675.06
    Polar Surface Area: 54 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 173.3±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-006  (Modified Grain method)
    Subcooled liquid VP: 9.49E-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):  8.726
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.336E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -3.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6155
   Biowin2 (Non-Linear Model)     :   0.3395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2404  (months      )
   Biowin4 (Primary Survey Model) :   3.1324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1389
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1311
 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):  0.0127 Pa (9.49E-005 mm Hg)
  Log Koa (Koawin est  ): 7.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  9.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00849 
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.000781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.0907 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3434
      Log Koc:  3.536 

 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 = 2.451 (BCF = 282.7)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      121.2  hours   (5.052 days)
    Half-Life from Model Lake :       1452  hours   (60.51 days)

 Removal In Wastewater Treatment:
    Total removal:              34.56  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.93  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0981          3.42         1000       
   Water     12.8            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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