ChemSpider 2D Image | QL3436000 | C16H10ClN3O3

QL3436000

  • Molecular FormulaC16H10ClN3O3
  • Average mass327.722 Da
  • Monoisotopic mass327.041077 Da
  • ChemSpider ID14628695
  • Double-bond stereo - Double-bond stereo


More details:






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

1-((2-Chloro-4-nitrophenyl)azo)-2-naphthalenol
1-((2-Chloro-4-nitrophenyl)azo)-2-naphthol
1-[(E)-(2-Chlor-4-nitrophenyl)diazenyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(E)-(2-Chloro-4-nitrophenyl)diazenyl]-2-naphthol [ACD/IUPAC Name]
1-[(E)-(2-Chloro-4-nitrophényl)diazényl]-2-naphtol [French] [ACD/IUPAC Name]
2814-77-9 [RN]
2-Naphtalenol, 1-((2-chloro-4-nitrophenyl)azo)-
2-Naphthalenol, 1-((2-chloro-4-nitrophenyl)azo)-
2-Naphthalenol, 1-[(E)-2-(2-chloro-4-nitrophenyl)diazenyl]- [ACD/Index Name]
2-Naphthol, 1-((2-chloro-4-nitrophenyl)azo)-
More...

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

OE8ZA0KN9Z [DBID]
UNII:OE8ZA0KN9Z [DBID]
UNII-OE8ZA0KN9Z [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 558.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 291.8±30.1 °C
Index of Refraction: 1.685
Molar Refractivity: 85.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4632.90
ACD/KOC (pH 5.5): 14642.33
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4632.90
ACD/KOC (pH 7.4): 14642.32
Polar Surface Area: 91 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 226.0±7.0 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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-008 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):  0.03039
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-013  atm-m3/mole
   Group Method:   9.30E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.199E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -10.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0220
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8548  (months      )
   Biowin4 (Primary Survey Model) :   3.0881  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3520
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5584
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 17.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  4.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5649 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.983E+004
      Log Koc:  4.844 

 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 = 1.000 (BCF = 10)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.14E+009  hours   (4.749E+007 days)
    Half-Life from Model Lake : 1.243E+010  hours   (5.18E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.50  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.72  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       0.000216        14.6         1000       
   Water     1.55            1.44e+003    1000       
   Soil      44.7            2.88e+003    1000       
   Sediment  53.7            1.3e+004     0          
     Persistence Time: 5.88e+003 hr




                    

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