ChemSpider 2D Image | thiophene-2-aldoxime | C5H5NOS

thiophene-2-aldoxime

  • Molecular FormulaC5H5NOS
  • Average mass127.164 Da
  • Monoisotopic mass127.009186 Da
  • ChemSpider ID4522058
  • Double-bond stereo - Double-bond stereo


More details:






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

(nz)-N-(thiophen-2-ylmethylidene)hydroxylamine
(Z)-N-Hydroxy-1-(2-thienyl)methanimin [German] [ACD/IUPAC Name]
(Z)-N-Hydroxy-1-(2-thienyl)methanimine [ACD/IUPAC Name]
(Z)-N-Hydroxy-1-(2-thiényl)méthanimine [French] [ACD/IUPAC Name]
2-Thiophenecarboxaldehyde, oxime [ACD/Index Name]
thiophene-2-aldoxime
29683-84-9 [RN]
2-THIOPHENECARBOXALDEHYDE, OXIME, (Z)-
57784-57-3 [RN]
JZ5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01405778 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 212.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 82.5±19.8 °C
Index of Refraction: 1.607
Molar Refractivity: 34.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.76
ACD/KOC (pH 5.5): 227.32
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.75
ACD/KOC (pH 7.4): 227.20
Polar Surface Area: 61 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 100.6±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00183  (Modified Grain method)
    Subcooled liquid VP: 0.00232 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):  3427
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2230.5 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 :   1.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.935E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -5.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6870
   Biowin2 (Non-Linear Model)     :   0.7691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9182  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3487
   Biowin6 (MITI Non-Linear Model):   0.3723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5829
 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):  0.309 Pa (0.00232 mm Hg)
  Log Koa (Koawin est  ): 6.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-006 
       Octanol/air (Koa) model:  1.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00035 
       Mackay model           :  0.000775 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5496 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 0.598 (BCF = 3.964)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3404  hours   (141.8 days)
    Half-Life from Model Lake : 3.723E+004  hours   (1551 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.883           10.5         1000       
   Water     33.7            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0901          3.24e+003    0          
     Persistence Time: 437 hr




                    

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