ChemSpider 2D Image | 2-chlorothieno[2,3-d]pyrimidine | C6H3ClN2S

2-chlorothieno[2,3-d]pyrimidine

  • Molecular FormulaC6H3ClN2S
  • Average mass170.619 Da
  • Monoisotopic mass169.970551 Da
  • ChemSpider ID13683809

More details:

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

2-chlorothieno[2,3-d]pyrimidine [ACD/IUPAC Name]
2-Chlorothiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
2-Chlorthieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
83259-30-7 [RN]
MFCD13193399 [MDL number]
Thieno[2,3-d]pyrimidine, 2-chloro- [ACD/Index Name]
[83259-30-7] [RN]
2-Chloro-thieno[2,3-d]pyrimidine
AGN-PC-040REL
AKOS015919955
More...

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

CCRIS 4693 [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: 1.710
    Molar Refractivity: 43.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.06
    ACD/KOC (pH 5.5): 286.99
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.06
    ACD/KOC (pH 7.4): 286.99
    Polar Surface Area: 54 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 66.7±3.0 dyne/cm
    Molar Volume: 111.4±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00107  (Modified Grain method)
    Subcooled liquid VP: 0.00467 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):  2728
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2972.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.806E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -5.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4839
   Biowin2 (Non-Linear Model)     :   0.1932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2354
   Biowin6 (MITI Non-Linear Model):   0.0946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  0.623 Pa (0.00467 mm Hg)
  Log Koa (Koawin est  ): 6.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-006 
       Octanol/air (Koa) model:  1.99E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000174 
       Mackay model           :  0.000385 
       Octanol/air (Koa) model:  0.000159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1038 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 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 = 0.517 (BCF = 3.291)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6651  hours   (277.1 days)
    Half-Life from Model Lake : 7.267E+004  hours   (3028 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.488           12.2         1000       
   Water     36.8            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 820 hr

    Click to predict properties on the Chemicalize site


    Advertisement