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Search term: HPUZXEAFETYUCC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 6-(2-CHLOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO(2,3-C)PYRIDINE | C14H14ClNS

6-(2-CHLOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO(2,3-C)PYRIDINE

  • Molecular FormulaC14H14ClNS
  • Average mass263.786 Da
  • Monoisotopic mass263.053558 Da
  • ChemSpider ID10579590

More details:

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

6-(2-Chlorbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin [German] [ACD/IUPAC Name]
6-(2-CHLOROBENZYL)-4,5,6,7-TETRAHYDROTHIENO(2,3-C)PYRIDINE
6-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine [ACD/IUPAC Name]
6-(2-Chlorobenzyl)-4,5,6,7-tétrahydrothiéno[2,3-c]pyridine [French] [ACD/IUPAC Name]
6-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine
62019-75-4 [RN]
Thieno[2,3-c]pyridine, 6-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro- [ACD/Index Name]

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

4K7K0L75HT [DBID]
UNII:4K7K0L75HT [DBID]
UNII-4K7K0L75HT [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 367.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 175.9±26.5 °C
Index of Refraction: 1.638
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 62.21
ACD/KOC (pH 5.5): 326.70
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 677.38
ACD/KOC (pH 7.4): 3557.26
Polar Surface Area: 31 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 207.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-006  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  38.61
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.852E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -5.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2890
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0800  (months      )
   Biowin4 (Primary Survey Model) :   2.9453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2493
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4701
 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):  0.0094 Pa (7.05E-005 mm Hg)
  Log Koa (Koawin est  ): 10.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000319 
       Octanol/air (Koa) model:  0.00288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0114 
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.7268 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.767E+004
      Log Koc:  4.678 

 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 = 2.652 (BCF = 449.2)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.041E+004  hours   (850.3 days)
    Half-Life from Model Lake : 2.228E+005  hours   (9282 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0429          2.04         1000       
   Water     11.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  8.02            1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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