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Search term: ZFVONRLCKFAKJZ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1-[4-(BENZYLOXY)BENZENECARBOTHIOYL]PIPERIDINE | C19H21NOS

1-[4-(BENZYLOXY)BENZENECARBOTHIOYL]PIPERIDINE

  • Molecular FormulaC19H21NOS
  • Average mass311.441 Da
  • Monoisotopic mass311.134369 Da
  • ChemSpider ID699711

More details:

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

(4-Benzyloxy-phenyl)-piperidin-1-yl-methanethione
[4-(Benzyloxy)phenyl](1-piperidinyl)methanethione [ACD/IUPAC Name]
[4-(Benzyloxy)phényl](1-pipéridinyl)méthanethione [French] [ACD/IUPAC Name]
[4-(Benzyloxy)phenyl](1-piperidinyl)methanthion [German] [ACD/IUPAC Name]
1-[4-(BENZYLOXY)BENZENECARBOTHIOYL]PIPERIDINE
Methanethione, [4-(phenylmethoxy)phenyl]-1-piperidinyl- [ACD/Index Name]
[4-(benzyloxy)phenyl](piperidin-1-yl)methanethione
1-[4-(benzyloxy)benzothioyl]piperidine
1-{[4-(benzyloxy)phenyl]carbonothioyl}piperidine
MFCD01062113

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

BAS 00606957 [DBID]
ZINC00306153 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.3±29.3 °C
Index of Refraction: 1.627
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 728.65
ACD/KOC (pH 5.5): 3895.67
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 728.71
ACD/KOC (pH 7.4): 3895.99
Polar Surface Area: 45 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 267.1±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-008  (Modified Grain method)
    Subcooled liquid VP: 2E-006 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):  2.149
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -6.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0694
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2244
   Biowin6 (MITI Non-Linear Model):   0.1074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8019
 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):  0.000267 Pa (2E-006 mm Hg)
  Log Koa (Koawin est  ): 11.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.289 
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.9473 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.445E+004
      Log Koc:  4.388 

 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 = 3.536 (BCF = 3433)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+005  hours   (4624 days)
    Half-Life from Model Lake : 1.211E+006  hours   (5.045E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.53  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       0.0282          2.01         1000       
   Water     6.48            900          1000       
   Soil      52.1            1.8e+003     1000       
   Sediment  41.4            8.1e+003     0          
     Persistence Time: 2.18e+003 hr

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