ChemSpider 2D Image | (5-Nitro-2-thienyl)methanol | C5H5NO3S

(5-Nitro-2-thienyl)methanol

  • Molecular FormulaC5H5NO3S
  • Average mass159.163 Da
  • Monoisotopic mass158.999008 Da
  • ChemSpider ID294665

More details:

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

(5-Nitro-2-thienyl)methanol [German] [ACD/IUPAC Name]
(5-Nitro-2-thienyl)methanol [ACD/IUPAC Name]
(5-Nitro-2-thiényl)méthanol [French] [ACD/IUPAC Name]
2-Thiophenemethanol, 5-nitro- [ACD/Index Name]
(5-nitrothiophen-2-yl)methanol
(5-nitro-thiophen-2-yl)-methanol
2-(Hydroxymethyl)-5-nitrothiophene
20898-85-5 [RN]
2-Thiophenemethanol, 5-nitro- (7CI,8CI,9CI)
2-thiophenemethanol,5-nitro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC330182 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 334.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 155.8±23.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 37.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 2.21
    ACD/KOC (pH 5.5): 61.38
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 2.21
    ACD/KOC (pH 7.4): 61.38
    Polar Surface Area: 94 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 67.3±3.0 dyne/cm
    Molar Volume: 104.6±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  6917
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47773 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -7.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5255
   Biowin2 (Non-Linear Model)     :   0.3448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1729
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5566
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 8.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  6.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.00526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3686 E-12 cm3/molecule-sec
      Half-Life =     1.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.585E+006  hours   (6.604E+004 days)
    Half-Life from Model Lake : 1.729E+007  hours   (7.205E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0107          40.3         1000       
   Water     36.5            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr

    Click to predict properties on the Chemicalize site


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