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Search term: MF = 'C_{8}H_{10}BrNO_{3}S'
ChemSpider 2D Image | 2-(4-Bromophenyl)ethyl sulfamate | C8H10BrNO3S

2-(4-Bromophenyl)ethyl sulfamate

  • Molecular FormulaC8H10BrNO3S
  • Average mass280.139 Da
  • Monoisotopic mass278.956482 Da
  • ChemSpider ID14726646

More details:

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

120506-64-1 [RN]
2-(4-Bromophenyl)ethyl sulfamate [ACD/IUPAC Name]
2-(4-Bromphenyl)ethylsulfamat [German] [ACD/IUPAC Name]
Sulfamate de 2-(4-bromophényl)éthyle [French] [ACD/IUPAC Name]
SULFAMIC ACID 2-(4-BROMO-PHENYL)-ETHYL ESTER
Sulfamic acid, 2-(4-bromophenyl)ethyl ester [ACD/Index Name]
4-Bromophenethyl sulfamate
MFCD00882678
Sulfamic acid,2-(4-bromophenyl)ethyl ester
Sulfamic acid,2-(4-bromophenyl)ethyl ester (9CI)

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

Density: 1.7±0.1 g/cm3
Boiling Point: 413.5±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.9±29.3 °C
Index of Refraction: 1.599
Molar Refractivity: 57.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.10
ACD/KOC (pH 5.5): 298.11
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.83
ACD/KOC (pH 7.4): 294.20
Polar Surface Area: 78 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 169.5±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-006  (Modified Grain method)
    Subcooled liquid VP: 5.66E-005 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):  696.4
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -5.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5585
   Biowin2 (Non-Linear Model)     :   0.1120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0721
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3586
 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):  0.00755 Pa (5.66E-005 mm Hg)
  Log Koa (Koawin est  ): 7.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000398 
       Octanol/air (Koa) model:  4.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0142 
       Mackay model           :  0.0308 
       Octanol/air (Koa) model:  0.000321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4484 E-12 cm3/molecule-sec
      Half-Life =     3.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1462
      Log Koc:  3.165 

 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 = 0.527 (BCF = 3.367)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.681E+004  hours   (700.4 days)
    Half-Life from Model Lake : 1.835E+005  hours   (7647 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.536           74.4         1000       
   Water     32.9            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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