ChemSpider 2D Image | 5-Nitrothiophen-2-carbaldehyd | C5H3NO3S

5-Nitrothiophen-2-carbaldehyd

  • Molecular FormulaC5H3NO3S
  • Average mass157.147 Da
  • Monoisotopic mass156.983368 Da
  • ChemSpider ID70653

More details:

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

224-850-9 [EINECS]
2-Thiophenecarboxaldehyde, 5-nitro- [ACD/Index Name]
4521-33-9 [RN]
5-Nitro-2-thiophencarbaldehyd [German] [ACD/IUPAC Name]
5-Nitro-2-thiophenecarbaldehyde [ACD/IUPAC Name]
5-Nitro-2-thiophènecarbaldéhyde [French] [ACD/IUPAC Name]
5-Nitro-2-thiophenecarboxaldehyde
5-Nitrothiophen-2-carbaldehyd
5-nitrothiophene-2-carbaldehyde
Thiophenecarboxaldehyde, 5-nitro-
More...

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

MFCD00005433 [DBID]
302295_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC168226 [DBID]
ZINC00154896 [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: 297.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 133.5±23.2 °C
Index of Refraction: 1.663
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.63
ACD/KOC (pH 5.5): 104.19
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.63
ACD/KOC (pH 7.4): 104.19
Polar Surface Area: 91 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 102.4±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00178  (Modified Grain method)
    Subcooled liquid VP: 0.00612 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):  2028
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7626.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.815E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -5.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6523
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4849
   Biowin6 (MITI Non-Linear Model):   0.1930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5537
 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):  0.816 Pa (0.00612 mm Hg)
  Log Koa (Koawin est  ): 7.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-006 
       Octanol/air (Koa) model:  4.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000133 
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  0.000373 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4821 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.43
      Log Koc:  1.310 

 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 = 0.338 (BCF = 2.178)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.549E+004  hours   (1062 days)
    Half-Life from Model Lake : 2.781E+005  hours   (1.159E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.258           14.7         1000       
   Water     37.9            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 946 hr

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