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ChemSpider 2D Image | 1-Bromopyrrolidine | C4H8BrN

1-Bromopyrrolidine

  • Molecular FormulaC4H8BrN
  • Average mass150.017 Da
  • Monoisotopic mass148.984009 Da
  • ChemSpider ID14034082

More details:

Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density: 1.6±0.0 g/cm3
Boiling Point: 137.6±0.0 °C at 760 mmHg
Vapour Pressure: 7.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 37.5±0.0 kJ/mol
Flash Point: 37.0±0.0 °C
Index of Refraction: 1.545
Molar Refractivity: 29.8±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.36
ACD/KOC (pH 5.5): 82.80
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.36
ACD/KOC (pH 7.4): 82.80
Polar Surface Area: 3 Å2
Polarizability: 11.8±0.0 10-24cm3
Surface Tension: 42.0±0.0 dyne/cm
Molar Volume: 94.1±0.0 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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.729e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.816E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -2.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6761
   Biowin2 (Non-Linear Model)     :   0.7065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3447
   Biowin6 (MITI Non-Linear Model):   0.2975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  651 Pa (4.88 mm Hg)
  Log Koa (Koawin est  ): 2.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E-009 
       Octanol/air (Koa) model:  6.98E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.67E-007 
       Mackay model           :  3.69E-007 
       Octanol/air (Koa) model:  5.59E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4843 E-12 cm3/molecule-sec
      Half-Life =     0.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.01
      Log Koc:  1.914 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.000197 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4.89  hours
    Half-Life from Model Lake :        156  hours   (6.502 days)

 Removal In Wastewater Treatment:
    Total removal:              10.43  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:                8.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.61            16.6         1000       
   Water     52.4            360          1000       
   Soil      40.9            720          1000       
   Sediment  0.0979          3.24e+003    0          
     Persistence Time: 187 hr

Click to predict properties on the Chemicalize site


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