Found 5 results

Search term: ZPUOKDVHZIOSSX (Found by InChIKey (skeleton match))
ChemSpider 2D Image | CHEMBRDG-BB 6801729 | C13H18BrNO2

CHEMBRDG-BB 6801729

  • Molecular FormulaC13H18BrNO2
  • Average mass300.191 Da
  • Monoisotopic mass299.052094 Da
  • ChemSpider ID2188187

More details:

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

1-(2-Bromophenoxy)-3-(1-pyrrolidinyl)-2-propanol [ACD/IUPAC Name]
1-(2-Bromophénoxy)-3-(1-pyrrolidinyl)-2-propanol [French] [ACD/IUPAC Name]
1-(2-Bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
1-(2-Bromphenoxy)-3-(1-pyrrolidinyl)-2-propanol [German] [ACD/IUPAC Name]
1-Pyrrolidineethanol, α-[(2-bromophenoxy)methyl]- [ACD/Index Name]
3680-41-9 [RN]
CHEMBRDG-BB 6801729
1-(2-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
MFCD03706127 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 419.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 207.3±25.9 °C
    Index of Refraction: 1.574
    Molar Refractivity: 71.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.93
    Polar Surface Area: 33 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 216.3±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
    Subcooled liquid VP: 2.04E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  943.8
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9038.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-012  atm-m3/mole
   Group Method:   3.97E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.868E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -9.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5797
   Biowin2 (Non-Linear Model)     :   0.1432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2468  (months      )
   Biowin4 (Primary Survey Model) :   3.1797  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4173
   Biowin6 (MITI Non-Linear Model):   0.2758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9036
 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):  0.000272 Pa (2.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.285 
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7521 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.1
      Log Koc:  2.477 

 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 = 0.562 (BCF = 3.651)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.555E+008  hours   (1.065E+007 days)
    Half-Life from Model Lake : 2.788E+009  hours   (1.161E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.35e-005       2.22         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement