Found 7 results

Search term: MF = 'C_{6}H_{11}Br_{3}'
ChemSpider 2D Image | MFCD03940590 | C6H11Br3

MFCD03940590

  • Molecular FormulaC6H11Br3
  • Average mass322.863 Da
  • Monoisotopic mass319.841064 Da
  • ChemSpider ID199804

More details:

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

1-Brom-2,2-bis(brommethyl)butan [German] [ACD/IUPAC Name]
1-Bromo-2,2-bis(bromomethyl)butane [ACD/IUPAC Name]
1-Bromo-2,2-bis(bromométhyl)butane [French] [ACD/IUPAC Name]
2,2-BIS(BROMOMETHYL)-1-BROMOBUTANE
6974-30-7 [RN]
Butane, 1-bromo-2,2-bis(bromomethyl)- [ACD/Index Name]
MFCD03940590
89977-22-0 [RN]

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

NSC23229 [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: 274.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 118.6±13.2 °C
Index of Refraction: 1.547
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 598.70
ACD/KOC (pH 5.5): 3384.75
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 598.70
ACD/KOC (pH 7.4): 3384.75
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 167.2±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0187  (Modified Grain method)
    Subcooled liquid VP: 0.0323 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):  2.298
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-004  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.457E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -1.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2714
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3604  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3076
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6035
 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):  4.31 Pa (0.0323 mm Hg)
  Log Koa (Koawin est  ): 5.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-007 
       Octanol/air (Koa) model:  2.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-005 
       Mackay model           :  5.57E-005 
       Octanol/air (Koa) model:  1.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2811 E-12 cm3/molecule-sec
      Half-Life =     4.689 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  757.6
      Log Koc:  2.879 

 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 = 2.540 (BCF = 346.5)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      76.45  hours   (3.185 days)
    Half-Life from Model Lake :      984.6  hours   (41.03 days)

 Removal In Wastewater Treatment:
    Total removal:              40.81  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.95  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.87            113          1000       
   Water     15.6            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  6               8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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