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ChemSpider 2D Image | 4-Nitrophenyl 3-[(4-bromo-3-oxobutyl)sulfonyl]propanoate | C13H14BrNO7S

4-Nitrophenyl 3-[(4-bromo-3-oxobutyl)sulfonyl]propanoate

  • Molecular FormulaC13H14BrNO7S
  • Average mass408.222 Da
  • Monoisotopic mass406.967438 Da
  • ChemSpider ID169846

More details:

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

3-[(4-Bromo-3-oxobutyl)sulfonyl]propanoate de 4-nitrophényle [French] [ACD/IUPAC Name]
4-Nitrophenyl 3-[(4-bromo-3-oxobutyl)sulfonyl]propanoate [ACD/IUPAC Name]
4-Nitrophenyl-3-[(4-brom-3-oxobutyl)sulfonyl]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-((4-bromo-3-oxobutyl)sulfonyl)-, 4-nitrophenyl ester
Propanoic acid, 3-[(4-bromo-3-oxobutyl)sulfonyl]-, 4-nitrophenyl ester [ACD/Index Name]
(4-nitrophenyl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate
3-(4-BROMO-3-OXOBUTANESULFONYL)-1-PROPANOIC ACID 4-NITROPHENYL ESTER
3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid 4-nitrophenyl ester
3-(4-Bromo-3-oxobutanesulfonyl)-1-propionic acid-4-nitrophenyl ester
76785-49-4 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 633.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.9±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 83.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.72
ACD/KOC (pH 5.5): 136.14
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.72
ACD/KOC (pH 7.4): 136.14
Polar Surface Area: 132 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 252.8±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-010  (Modified Grain method)
    Subcooled liquid VP: 4.35E-008 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):  1895
       log Kow used: -0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1215.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -12.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3830
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1483
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5093
 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):  5.8E-006 Pa (4.35E-008 mm Hg)
  Log Koa (Koawin est  ): 12.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0383 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.147 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.041E+001  L/mol-sec
  Kb Half-Life at pH 8:      18.501  hours  
  Kb Half-Life at pH 7:       7.709  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.996E+011  hours   (1.665E+010 days)
    Half-Life from Model Lake :  4.36E+012  hours   (1.817E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.2e-006        6.58         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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