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Search term: 2034-22-2 (Found by approved synonym)
ChemSpider 2D Image | NI8660000 | C3HBr3N2

NI8660000

  • Molecular FormulaC3HBr3N2
  • Average mass304.765 Da
  • Monoisotopic mass301.768951 Da
  • ChemSpider ID15422

More details:

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

1H-Imidazole, 2,4,5-tribromo- [ACD/Index Name]
2,4,5-Tribrom-1H-imidazol [German] [ACD/IUPAC Name]
2,4,5-Tribromo-1H-imidazole [ACD/IUPAC Name]
2,4,5-Tribromo-1H-imidazole [French] [ACD/IUPAC Name]
2,4,5-Tribromoimidazole
2034-22-2 [RN]
217-997-5 [EINECS]
MFCD00005184 [MDL number]
NI8660000
"2,4,5-TRIBROMO-1H-IMIDAZOLE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

50V0252S9A [DBID]
141704_ALDRICH [DBID]
AC-907/25014002 [DBID]
AI3-62059 [DBID]
AIDS220803 [DBID]
AIDS-220803 [DBID]
BRN 0115314 [DBID]
CCRIS 4693 [DBID]
NSC 514965 [DBID]
NSC514965 [DBID]
More...

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

Density: 2.8±0.1 g/cm3
Boiling Point: 401.3±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.5±29.6 °C
Index of Refraction: 1.690
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.03
ACD/KOC (pH 5.5): 344.89
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 2.59
ACD/KOC (pH 7.4): 34.27
Polar Surface Area: 29 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 109.5±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) =  2.73
    Log Kow (Exper. database match) =  1.96
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-007  (Modified Grain method)
    MP  (exp database):  218 dec deg C
    Subcooled liquid VP: 0.000101 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):  244
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -5.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2714
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1177  (months      )
   Biowin4 (Primary Survey Model) :   2.9475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3058
   Biowin6 (MITI Non-Linear Model):   0.1460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 6.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  2.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.000185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0000 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.17
      Log Koc:  1.625 

 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 = 0.809 (BCF = 6.445)
       log Kow used: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  2.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4315  hours   (179.8 days)
    Half-Life from Model Lake : 4.721E+004  hours   (1967 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.273           7.13         1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 1.1e+003 hr

Click to predict properties on the Chemicalize site


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