ChemSpider 2D Image | 2-CHLORO-3-PYRROLIDINO-1,4-NAPHTHOQUINONE | C14H12ClNO2

2-CHLORO-3-PYRROLIDINO-1,4-NAPHTHOQUINONE

  • Molecular FormulaC14H12ClNO2
  • Average mass261.704 Da
  • Monoisotopic mass261.055664 Da
  • ChemSpider ID540107

More details:






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

1,4-Naphthalenedione, 2-chloro-3-(1-pyrrolidinyl)- [ACD/Index Name]
2-Chlor-3-(1-pyrrolidinyl)-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Chloro-3-(1-pyrrolidinyl)-1,4-naphthoquinone [ACD/IUPAC Name]
2-Chloro-3-(1-pyrrolidinyl)-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-Chloro-3-(pyrrolidin-1-yl)-1,4-naphthoquinone
2-CHLORO-3-PYRROLIDINO-1,4-NAPHTHOQUINONE
59641-25-7 [RN]
2-chloro-3-(1-pyrrolidinyl)naphthoquinone
2-chloro-3-(pyrrolidin-1-yl)-1,4-dihydronaphthalene-1,4-dione
2-chloro-3-(pyrrolidin-1-yl)naphthalene-1,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00041245 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 368.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 176.4±27.9 °C
Index of Refraction: 1.642
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.80
ACD/KOC (pH 5.5): 884.34
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.80
ACD/KOC (pH 7.4): 884.34
Polar Surface Area: 37 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 188.6±5.0 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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-007  (Modified Grain method)
    Subcooled liquid VP: 1.52E-005 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):  518.3
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  577.41 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.990E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -9.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3200
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1479  (months      )
   Biowin4 (Primary Survey Model) :   3.0371  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1971
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8990
 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):  0.00203 Pa (1.52E-005 mm Hg)
  Log Koa (Koawin est  ): 12.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00148 
       Octanol/air (Koa) model:  0.296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0508 
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9313 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.2
      Log Koc:  2.381 

 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 = 0.806 (BCF = 6.398)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.154E+007  hours   (1.731E+006 days)
    Half-Life from Model Lake : 4.532E+008  hours   (1.888E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.000122        3.05         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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