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ChemSpider 2D Image | 2-Chloro-6,7-dihydro-5H-[1]pyrindine | C8H8ClN

2-Chloro-6,7-dihydro-5H-[1]pyrindine

  • Molecular FormulaC8H8ClN
  • Average mass153.609 Da
  • Monoisotopic mass153.034531 Da
  • ChemSpider ID12955226

More details:

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

117890-55-8 [RN]
2-Chlor-6,7-dihydro-5H-cyclopenta[b]pyridin [German] [ACD/IUPAC Name]
2-Chloro-6,7-dihydro-5H-[1]pyrindine
2-Chloro-6,7-dihydro-5H-cyclopenta[b]pyridine [ACD/IUPAC Name]
2-Chloro-6,7-dihydro-5H-cyclopenta[b]pyridine [French] [ACD/IUPAC Name]
5H-Cyclopenta[b]pyridine, 2-chloro-6,7-dihydro- [ACD/Index Name]
MFCD09034995 [MDL number]
[117890-55-8] [RN]
1260800-76-7 [RN]
2-chloranyl-6,7-dihydro-5H-cyclopenta[b]pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 236.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 45.4±3.0 kJ/mol
    Flash Point: 119.6±12.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 41.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.21
    ACD/KOC (pH 5.5): 622.45
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.21
    ACD/KOC (pH 7.4): 622.50
    Polar Surface Area: 13 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 123.7±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0896  (Modified Grain method)
    Subcooled liquid VP: 0.116 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):  233.6
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1109.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.752E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -2.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4468
   Biowin2 (Non-Linear Model)     :   0.1582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1526
   Biowin6 (MITI Non-Linear Model):   0.0862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5204
 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):  15.5 Pa (0.116 mm Hg)
  Log Koa (Koawin est  ): 4.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-007 
       Octanol/air (Koa) model:  2.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-006 
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  1.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1628 E-12 cm3/molecule-sec
      Half-Life =     3.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  321.9
      Log Koc:  2.508 

 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 = 1.550 (BCF = 35.5)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000235 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.353  hours
    Half-Life from Model Lake :      151.4  hours   (6.309 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.66  percent
    Total to Air:                9.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.79            81.2         1000       
   Water     15.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.294           8.1e+003     0          
     Persistence Time: 778 hr

    Click to predict properties on the Chemicalize site


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