ChemSpider 2D Image | 1737671 | C4H7BrO

1737671

  • Molecular FormulaC4H7BrO
  • Average mass151.002 Da
  • Monoisotopic mass149.968018 Da
  • ChemSpider ID465229

More details:






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

1737671
3-Brom-3-buten-1-ol [German] [ACD/IUPAC Name]
3-Bromo-3-buten-1-ol [ACD/IUPAC Name]
3-Bromo-3-butén-1-ol [French] [ACD/IUPAC Name]
3-bromobut-3-en-1-ol
3-Buten-1-ol, 3-bromo- [ACD/Index Name]
76334-36-6 [RN]
MFCD00154041 [MDL number]
[76334-36-6]
3BB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

16501_FLUKA [DBID]
410888_ALDRICH [DBID]
ZINC02530726 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 172.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.6±6.0 kJ/mol
Flash Point: 58.3±20.4 °C
Index of Refraction: 1.499
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.07
ACD/KOC (pH 5.5): 155.21
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.07
ACD/KOC (pH 7.4): 155.21
Polar Surface Area: 20 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 100.1±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.27  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.806e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49234 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.912E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -4.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7882
   Biowin2 (Non-Linear Model)     :   0.0786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6320
   Biowin6 (MITI Non-Linear Model):   0.3847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2329
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  32 Pa (0.24 mm Hg)
  Log Koa (Koawin est  ): 5.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-008 
       Octanol/air (Koa) model:  8.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-006 
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  6.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6737 E-12 cm3/molecule-sec
      Half-Life =     0.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.777
      Log Koc:  0.577 

 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 = 0.145 (BCF = 1.398)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      769.9  hours   (32.08 days)
    Half-Life from Model Lake :       8502  hours   (354.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            12.7         1000       
   Water     42.4            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.0867          3.24e+003    0          
     Persistence Time: 370 hr




                    

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