ChemSpider 2D Image | (Z)-Thiophen-2-yl(p-tolyl)methanone oxime | C12H11NOS

(Z)-Thiophen-2-yl(p-tolyl)methanone oxime

  • Molecular FormulaC12H11NOS
  • Average mass217.287 Da
  • Monoisotopic mass217.056137 Da
  • ChemSpider ID7875192

  • Double-bond stereo - Double-bond stereo

More details:

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

(Z)-N-Hydroxy-1-(4-methylphenyl)-1-(2-thienyl)methanimin [German] [ACD/IUPAC Name]
(Z)-N-Hydroxy-1-(4-methylphenyl)-1-(2-thienyl)methanimine [ACD/IUPAC Name]
(Z)-N-Hydroxy-1-(4-méthylphényl)-1-(2-thiényl)méthanimine [French] [ACD/IUPAC Name]
(Z)-Thiophen-2-yl(p-tolyl)methanone oxime
Methanone, (4-methylphenyl)-2-thienyl-, oxime, (Z)- [ACD/Index Name]
MFCD07658202 [MDL number]
(E)-(4-methylphenyl)(2-thienyl)methanone oxime
(hydroxyimino)(4-methylphenyl)-2-thienylmethane
(NZ)-N-[(4-methylphenyl)-thiophen-2-ylmethylidene]hydroxylamine
(Z)(4-methylphenyl)(2-thienyl)methanone oxime
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4075/0173622 [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: 358.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 170.9±25.7 °C
Index of Refraction: 1.614
Molar Refractivity: 64.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.65
ACD/KOC (pH 5.5): 1157.09
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.62
ACD/KOC (pH 7.4): 1156.86
Polar Surface Area: 61 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 184.4±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-007  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  13.57
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0574 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 :   1.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.373E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -6.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6988
   Biowin2 (Non-Linear Model)     :   0.6225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1647
   Biowin6 (MITI Non-Linear Model):   0.0692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2037
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 10.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.00347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2384 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.234E+004
      Log Koc:  4.510 

 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 = 2.382 (BCF = 241.2)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.989E+004  hours   (2079 days)
    Half-Life from Model Lake : 5.444E+005  hours   (2.268E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.113           9.42         1000       
   Water     12.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  3.03            8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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