ChemSpider 2D Image | Neopentyl bromide | C5H11Br

Neopentyl bromide

  • Molecular FormulaC5H11Br
  • Average mass151.045 Da
  • Monoisotopic mass150.004410 Da
  • ChemSpider ID11908

More details:

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

1-Brom-2,2-dimethylpropan [German] [ACD/IUPAC Name]
1-BROMO-2,2-DIMETHYLPROPANE [ACD/IUPAC Name]
1-Bromo-2,2-diméthylpropane [French] [ACD/IUPAC Name]
211-132-5 [EINECS]
630-17-1 [RN]
Neopentyl bromide
Propane, 1-bromo-2,2-dimethyl- [ACD/Index Name]
propane, 3-bromo-2,2-dimethyl-
(CH3)3CCH2Br
1-Bromo-2,2-dimethyl propane
More...

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

MFCD00000209 [DBID]
16940_FLUKA [DBID]
249890_ALDRICH [DBID]
CCRIS 4895 [DBID]
EINECS 211-132-5 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 107.9±8.0 °C at 760 mmHg
Vapour Pressure: 31.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 6.7±0.0 °C
Index of Refraction: 1.442
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.07
ACD/KOC (pH 5.5): 1058.87
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.07
ACD/KOC (pH 7.4): 1058.87
Polar Surface Area: 0 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 124.3±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  33.7  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  106 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  194.3
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  604.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-002  atm-m3/mole
   Group Method:   2.74E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.447E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  0.033  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4455
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4778
   Biowin6 (MITI Non-Linear Model):   0.1818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  4.27E+003 Pa (32 mm Hg)
  Log Koa (Koawin est  ): 2.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-010 
       Octanol/air (Koa) model:  2.44E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.54E-008 
       Mackay model           :  5.62E-008 
       Octanol/air (Koa) model:  1.95E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8235 E-12 cm3/molecule-sec
      Half-Life =    12.988 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.08E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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 = 1.633 (BCF = 42.91)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.0274 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.28  hours
    Half-Life from Model Lake :        117  hours   (4.876 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.95  percent
    Total to Air:               88.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.2            312          1000       
   Water     43.3            900          1000       
   Soil      17.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 182 hr

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