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ChemSpider 2D Image | Oxantel | C13H16N2O

Oxantel

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID4444540
  • Double-bond stereo - Double-bond stereo


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

(E)-3-(2-(1,4,5,6-tetrahydro-1-methyl-2-pyrimidinyl)vinyl)phenol
(E)-3-[2-(1,4,5,6-Tetrahydro-1-methyl-2-pyrimidinyl)ethenyl]phenol
(E)-m-(2-(1,4,5,6-Tetrahydro-1-methyl-2-pyrimidinyl)vinyl)phenol
(E)-m-[2-(1,4,5,6-Tetrahydro-1-methyl-2-pyrimidinyl)vinyl]phenol
1-Methyl-1,4,5,6-tetrahydro-2-[2-(3-hydroxyphenyl)vinyl]pyrimidine
3-[(E)-2-(1-Méthyl-1,4,5,6-tétrahydro-2-pyrimidinyl)éthènyl]phénol
3-[(E)-2-(1-Methyl-1,4,5,6-tetrahydro-2-pyrimidinyl)vinyl]phenol [ACD/IUPAC Name]
3-[(E)-2-(1-Methyl-1,4,5,6-tetrahydro-2-pyrimidinyl)vinyl]phenol [German] [ACD/IUPAC Name]
3-[(E)-2-(1-Méthyl-1,4,5,6-tétrahydro-2-pyrimidinyl)vinyl]phénol [French] [ACD/IUPAC Name]
3-[(E)-2-(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)ethenyl]phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CP 14445 [DBID]
CP-14445 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 383.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 185.5±30.7 °C
Index of Refraction: 1.575
Molar Refractivity: 65.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.83
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.82
Polar Surface Area: 36 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 196.8±7.0 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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-006  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  514.6
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4879.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.267E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -9.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7604
   Biowin2 (Non-Linear Model)     :   0.6997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7776  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2378
   Biowin6 (MITI Non-Linear Model):   0.1231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0516
 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):  0.00535 Pa (4.01E-005 mm Hg)
  Log Koa (Koawin est  ): 12.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000561 
       Octanol/air (Koa) model:  0.482 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.3836 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 175.9836 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.762 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.729 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.365E+004
      Log Koc:  4.374 

 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 = 1.486 (BCF = 30.65)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.989E+007  hours   (4.162E+006 days)
    Half-Life from Model Lake :  1.09E+009  hours   (4.54E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.000156        1.44         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.215           3.24e+003    0          
     Persistence Time: 769 hr




                    

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