ChemSpider 2D Image | 3,3-Bis(bromomethyl)pentane | C7H14Br2

3,3-Bis(bromomethyl)pentane

  • Molecular FormulaC7H14Br2
  • Average mass257.994 Da
  • Monoisotopic mass255.946213 Da
  • ChemSpider ID95701

More details:

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

1,3-DIBROMO-2,2-DIETHYLPROPANE
3,3-Bis(brommethyl)pentan [German] [ACD/IUPAC Name]
3,3-Bis(bromomethyl)pentane [ACD/IUPAC Name]
3,3-Bis(bromométhyl)pentane [French] [ACD/IUPAC Name]
67969-84-0 [RN]
Pentane, 3,3-bis(bromomethyl)- [ACD/Index Name]
[67969-84-0] [RN]
2,6-Dimethoxy-4-methyl-benzaldehyde
2,6-DIMETHOXY-4-METHYLBENZALDEHYDE [ACD/IUPAC Name]
267-985-9 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.5±0.1 g/cm3
Boiling Point: 225.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 95.9±17.7 °C
Index of Refraction: 1.497
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 693.31
ACD/KOC (pH 5.5): 3759.57
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 693.31
ACD/KOC (pH 7.4): 3759.57
Polar Surface Area: 0 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 170.5±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.25  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.076
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-003  atm-m3/mole
   Group Method:   1.04E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.082E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -0.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3484
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4042
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1648
 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):  30.9 Pa (0.232 mm Hg)
  Log Koa (Koawin est  ): 5.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-008 
       Octanol/air (Koa) model:  2.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.5E-006 
       Mackay model           :  7.76E-006 
       Octanol/air (Koa) model:  2.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2755 E-12 cm3/molecule-sec
      Half-Life =     3.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.63E-006 (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 = 2.653 (BCF = 450.1)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.00104 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.543  hours
    Half-Life from Model Lake :      162.4  hours   (6.768 days)

 Removal In Wastewater Treatment:
    Total removal:              60.11  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    43.55  percent
    Total to Air:               16.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.8             78.4         1000       
   Water     8.93            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  4.86            8.1e+003     0          
     Persistence Time: 988 hr

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