ChemSpider 2D Image | 4-Nitrophenethyl Bromide | C8H8BrNO2

4-Nitrophenethyl Bromide

  • Molecular FormulaC8H8BrNO2
  • Average mass230.059 Da
  • Monoisotopic mass228.973831 Da
  • ChemSpider ID71591

More details:

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

1-(2-Bromethyl)-4-nitrobenzol [German] [ACD/IUPAC Name]
1-(2-Bromoethyl)-4-nitrobenzene [ACD/IUPAC Name]
1-(2-Bromoéthyl)-4-nitrobenzène [French] [ACD/IUPAC Name]
2-(4-Nitrophenyl)ethyl Bromide
226-271-7 [EINECS]
4-(2-bromoethyl)nitrobenzene
4-Nitrophenethyl Bromide
5339-26-4 [RN]
Benzene, 1- (2-bromoethyl)-4-nitro-
Benzene, 1-(2-bromoethyl)-4-nitro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00007386 [DBID]
115053_ALDRICH [DBID]
73614_FLUKA [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC100730 [DBID]
NSC3493 [DBID]
ZINC01666812 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 309.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 141.0±20.9 °C
Index of Refraction: 1.596
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.87
ACD/KOC (pH 5.5): 1057.60
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.87
ACD/KOC (pH 7.4): 1057.60
Polar Surface Area: 46 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 147.3±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) =  3.19
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00065  (Modified Grain method)
    Subcooled liquid VP: 0.00228 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):  41.34
       log Kow used: 2.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-006  atm-m3/mole
   Group Method:   1.41E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.760E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (exp database)
  Log Kaw used:  -3.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3415
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0365
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5036
 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):  0.304 Pa (0.00228 mm Hg)
  Log Koa (Koawin est  ): 6.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-006 
       Octanol/air (Koa) model:  1.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000356 
       Mackay model           :  0.000789 
       Octanol/air (Koa) model:  0.000106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3568 E-12 cm3/molecule-sec
      Half-Life =     7.883 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    94.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1101
      Log Koc:  3.042 

 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 = 1.533 (BCF = 34.12)
       log Kow used: 2.90 (expkow database)

 Volatilization from Water:
    Henry LC:  1.41E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      631.4  hours   (26.31 days)
    Half-Life from Model Lake :       7015  hours   (292.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.92            189          1000       
   Water     18.9            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.345           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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