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Search term: MF = 'C_{6}H_{7}BrO'
ChemSpider 2D Image | 2-Bromo-1-cyclopentene-1-carbaldehyde | C6H7BrO

2-Bromo-1-cyclopentene-1-carbaldehyde

  • Molecular FormulaC6H7BrO
  • Average mass175.023 Da
  • Monoisotopic mass173.968018 Da
  • ChemSpider ID9943743

More details:

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

1-Cyclopentene-1-carboxaldehyde, 2-bromo- [ACD/Index Name]
2-Brom-1-cyclopenten-1-carbaldehyd [German] [ACD/IUPAC Name]
2-Bromo-1-cyclopentene-1-carbaldehyde [ACD/IUPAC Name]
2-Bromo-1-cyclopentène-1-carbaldéhyde [French] [ACD/IUPAC Name]
2-bromocyclopentene-1-carboxaldehyde
89466-25-1 [RN]
MFCD14706275

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

Density: 1.8±0.1 g/cm3
Boiling Point: 211.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 91.2±14.7 °C
Index of Refraction: 1.672
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.65
ACD/KOC (pH 5.5): 249.32
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.65
ACD/KOC (pH 7.4): 249.32
Polar Surface Area: 17 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 98.9±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.186  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1333
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.214E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -3.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9027
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8637  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8272  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7588
   Biowin6 (MITI Non-Linear Model):   0.5914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9577
 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):  22.9 Pa (0.172 mm Hg)
  Log Koa (Koawin est  ): 5.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-007 
       Octanol/air (Koa) model:  4.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-006 
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  3.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.8528 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.682 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.421500 E-17 cm3/molecule-sec
      Half-Life =     0.092 Days (at 7E11 mol/cm3)
      Half-Life =      2.214 Hrs
   Fraction sorbed to airborne particulates (phi): 7.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.77
      Log Koc:  1.250 

 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 = 0.779 (BCF = 6.01)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      77.29  hours   (3.22 days)
    Half-Life from Model Lake :      954.1  hours   (39.75 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.206           1.57         1000       
   Water     32.9            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 394 hr

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