ChemSpider 2D Image | 3-Brompropan-1-ol | C3H7BrO

3-Brompropan-1-ol

  • Molecular FormulaC3H7BrO
  • Average mass138.991 Da
  • Monoisotopic mass137.968018 Da
  • ChemSpider ID11805

More details:






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

3-Bromopropanol
1-Propanol, 3-bromo- [ACD/Index Name]
210-986-6 [EINECS]
3-Brom-1-propanol [German] [ACD/IUPAC Name]
3-Bromo-1-propanol [ACD/IUPAC Name]
3-Bromo-1-propanol [French] [ACD/IUPAC Name]
3-bromopropan-1-ol
3-Brompropan-1-ol
627-18-9 [RN]
Trimethylene bromohydrin
More...

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

3T4AXH68FH [DBID]
MFCD00002942 [DBID]
167169_ALDRICH [DBID]
AI3-52315 [DBID]
BRN 0969160 [DBID]
CCRIS 4693 [DBID]
CCRIS 5979 [DBID]
NCGC00091086-01 [DBID]
UNII:3T4AXH68FH [DBID]
UNII-3T4AXH68FH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow liquid Novochemy [NC-30589]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30589]
      23-26-37 Alfa Aesar B22857
      36/37/38 Alfa Aesar B22857
      36/37/38 Novochemy [NC-30589]
      GHS02; GHS07; GHS09 Novochemy [NC-30589]
      H315-H319-H335 Alfa Aesar B22857
      H332; H403 Novochemy [NC-30589]
      Harmful/Corrosive/Light Sensitive/Keep Cold SynQuest 2101-9-X2
      IRRITANT Matrix Scientific 084161
      Irritant SynQuest 2101-9-X2, 67849
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-30589]
      P261-P280g-P305+P351+P338 Alfa Aesar B22857
      R52/53 Novochemy [NC-30589]
      Warning Alfa Aesar B22857
      Warning Novochemy [NC-30589]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22857
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 175.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.9±6.0 kJ/mol
Flash Point: 93.9±0.0 °C
Index of Refraction: 1.480
Molar Refractivity: 25.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 56.74
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.98
ACD/KOC (pH 7.4): 56.74
Polar Surface Area: 20 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 88.7±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.601  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  105 @ 185 mm Hg deg C
    VP  (exp database):  1.00E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.998e+004
       log Kow used: 0.69 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.42e+005 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65098 mg/L
    Wat Sol (Exper. database match) =  142000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-007  atm-m3/mole
   Group Method:   1.31E-007  atm-m3/mole
   Exper Database: 1.29E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -5.278  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7939
   Biowin2 (Non-Linear Model)     :   0.0919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0809  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7048
   Biowin6 (MITI Non-Linear Model):   0.5621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4059
 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):  13.3 Pa (0.1 mm Hg)
  Log Koa (Koawin est  ): 5.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  2.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  1.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0110 E-12 cm3/molecule-sec
      Half-Life =     2.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.443
      Log Koc:  0.388 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       5352  hours   (223 days)
    Half-Life from Model Lake : 5.848E+004  hours   (2437 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76            51.2         1000       
   Water     40.1            360          1000       
   Soil      58.1            720          1000       
   Sediment  0.0768          3.24e+003    0          
     Persistence Time: 466 hr




                    

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