ChemSpider 2D Image | 4-Chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine | C11H11ClN2S

4-Chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine

  • Molecular FormulaC11H11ClN2S
  • Average mass238.736 Da
  • Monoisotopic mass238.033142 Da
  • ChemSpider ID2073643

More details:

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

3-Chloro-8-thia-4,6- diazatricyclo[7.5.0.0{2,7}]tetradeca- 1(9),2(7),3,5-tetraene
40106-58-9 [RN]
4-Chlor-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-Chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-Chloro-6,7,8,9-tétrahydro-5H-cyclohepta[4,5]thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
5H-Cyclohepta[4,5]thieno[2,3-d]pyrimidine, 4-chloro-6,7,8,9-tetrahydro- [ACD/Index Name]
MFCD05865130 [MDL number]
[40106-58-9] [RN]
3-chloro-8-thia-4,6-diazatricyclo[7.5.0.0,2,7]tetradeca-1(9),2,4,6-tetraene
3-chloro-8-thia-4,6-diazatricyclo[7.5.0.0?,?]tetradeca-1(9),2,4,6-tetraene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03887548 [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: 389.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 189.3±26.5 °C
Index of Refraction: 1.660
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 325.97
ACD/KOC (pH 5.5): 2190.44
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 325.98
ACD/KOC (pH 7.4): 2190.50
Polar Surface Area: 54 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 176.0±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-006  (Modified Grain method)
    Subcooled liquid VP: 8.44E-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):  9.746
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.005E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -3.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5608
   Biowin2 (Non-Linear Model)     :   0.2240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2009  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0359
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2652
 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):  0.0113 Pa (8.44E-005 mm Hg)
  Log Koa (Koawin est  ): 7.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000267 
       Octanol/air (Koa) model:  7.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00954 
       Mackay model           :  0.0209 
       Octanol/air (Koa) model:  0.000579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6964 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3733
      Log Koc:  3.572 

 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 = 2.408 (BCF = 255.9)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      101.1  hours   (4.212 days)
    Half-Life from Model Lake :       1232  hours   (51.35 days)

 Removal In Wastewater Treatment:
    Total removal:              32.21  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.53  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.23            5.38         1000       
   Water     16.4            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  4.25            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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