ChemSpider 2D Image | PBT-1033 | C12H12Cl2N2O

PBT-1033

  • Molecular FormulaC12H12Cl2N2O
  • Average mass271.142 Da
  • Monoisotopic mass270.032654 Da
  • ChemSpider ID8191585

More details:






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

5,7-Dichlor-2-[(dimethylamino)methyl]-8-chinolinol [German] [ACD/IUPAC Name]
5,7-Dichloro-2-[(diméthylamino)méthyl]-8-quinoléinol [French] [ACD/IUPAC Name]
5,7-Dichloro-2-[(dimethylamino)methyl]-8-quinolinol [ACD/IUPAC Name]
747408-78-2 [RN]
8-Quinolinol, 5,7-dichloro-2-[(dimethylamino)methyl]- [ACD/Index Name]
PBT-1033
Q7K6GJQ4O4
5,7-Dichloro-2-((dimethylamino)methyl)quinolin-8-ol
5,7-dichloro-2-[(dimethylamino)methyl]quinolin-8-ol
MFCD30749371
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 367.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 176.2±26.5 °C
Index of Refraction: 1.654
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 3.62
ACD/KOC (pH 5.5): 26.90
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 19.87
Polar Surface Area: 36 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 195.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-007  (Modified Grain method)
    Subcooled liquid VP: 5.48E-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):  6878
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -12.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1642
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9883  (months      )
   Biowin4 (Primary Survey Model) :   2.8775  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1330
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4154
 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):  0.000731 Pa (5.48E-006 mm Hg)
  Log Koa (Koawin est  ): 14.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00411 
       Octanol/air (Koa) model:  62.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5757 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.142E+004
      Log Koc:  4.497 

 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 = 0.708 (BCF = 5.111)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.484E+010  hours   (1.868E+009 days)
    Half-Life from Model Lake : 4.892E+011  hours   (2.038E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       1.55e-007       2.8          1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form