ChemSpider 2D Image | 2-Bromo-3-nitrothiphene | C4H2BrNO2S

2-Bromo-3-nitrothiphene

  • Molecular FormulaC4H2BrNO2S
  • Average mass208.033 Da
  • Monoisotopic mass206.898956 Da
  • ChemSpider ID1013290

More details:

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

2161-96-8 [RN]
2-Brom-3-nitrothiophen [German] [ACD/IUPAC Name]
2-Bromo-3-nitrothiophene [ACD/IUPAC Name]
2-Bromo-3-nitrothiophène [French] [ACD/IUPAC Name]
2-Bromo-3-nitrothiphene
Thiophene, 2-bromo-3-nitro- [ACD/Index Name]
[2161-96-8] [RN]
2-Bromo-3-nitro-thiophene
2-BROMO-3-NITROTHIOPHENE|2-BROMO-3-NITROTHIOPHENE
3-Methyl-[1,1'-biphenyl]-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 236.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 97.0±21.8 °C
Index of Refraction: 1.647
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.04
ACD/KOC (pH 5.5): 564.59
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.04
ACD/KOC (pH 7.4): 564.59
Polar Surface Area: 74 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 106.9±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00425  (Modified Grain method)
    Subcooled liquid VP: 0.0131 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):  114
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  607.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -3.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2331
   Biowin2 (Non-Linear Model)     :   0.0158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0889
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4312
 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):  1.75 Pa (0.0131 mm Hg)
  Log Koa (Koawin est  ): 6.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-006 
       Octanol/air (Koa) model:  4.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-005 
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  3.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3414 E-12 cm3/molecule-sec
      Half-Life =    31.332 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.1
      Log Koc:  2.233 

 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 = 1.241 (BCF = 17.42)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        185  hours   (7.71 days)
    Half-Life from Model Lake :       2140  hours   (89.15 days)

 Removal In Wastewater Treatment:
    Total removal:               3.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.01            752          1000       
   Water     22.3            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 989 hr

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