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Search term: 36865-41-5 (Found by approved synonym)
ChemSpider 2D Image | 1-Bromo-3-methoxypropane | C4H9BrO

1-Bromo-3-methoxypropane

  • Molecular FormulaC4H9BrO
  • Average mass153.018 Da
  • Monoisotopic mass151.983673 Da
  • ChemSpider ID457413

More details:

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

1-Brom-3-methoxypropan [German] [ACD/IUPAC Name]
1-Bromo-3-methoxypropane [ACD/IUPAC Name]
1-Bromo-3-méthoxypropane [French] [ACD/IUPAC Name]
36865-41-5 [RN]
3-Bromopropyl methyl ether
Propane, 1-bromo-3-methoxy- [ACD/Index Name]
[36865-41-5] [RN]
1,3-bromomethoxypropane
1589-49-7 [RN]
1-Bromo-3-metho xypropane
More...

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

MFCD02258473 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 103.5±13.0 °C at 760 mmHg
Vapour Pressure: 37.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 30.6±26.4 °C
Index of Refraction: 1.440
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.37
ACD/KOC (pH 5.5): 145.39
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.37
ACD/KOC (pH 7.4): 145.39
Polar Surface Area: 9 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 114.1±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4758
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-004  atm-m3/mole
   Group Method:   1.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.051E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -2.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2812
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8813  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5038
   Biowin6 (MITI Non-Linear Model):   0.2232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9363
 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):  1.79E+003 Pa (13.4 mm Hg)
  Log Koa (Koawin est  ): 3.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-009 
       Octanol/air (Koa) model:  8.41E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-008 
       Mackay model           :  1.34E-007 
       Octanol/air (Koa) model:  6.73E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6628 E-12 cm3/molecule-sec
      Half-Life =     1.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.75E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.106
      Log Koc:  0.909 

 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 = 0.372 (BCF = 2.357)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      41.28  hours   (1.72 days)
    Half-Life from Model Lake :        554  hours   (23.08 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                1.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.11            26.6         1000       
   Water     39.5            360          1000       
   Soil      57.4            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 354 hr

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