ChemSpider 2D Image | Vitamin K5 | C11H11NO

Vitamin K5

  • Molecular FormulaC11H11NO
  • Average mass173.211 Da
  • Monoisotopic mass173.084061 Da
  • ChemSpider ID6497

More details:



Featured data source



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

1-Naphthalenol, 4-amino-2-methyl- [ACD/Index Name]
1-Naphthalenol,4-amino-2-methyl-
4-Amino-2-methyl-1-naphthol [ACD/IUPAC Name]
4-Amino-2-methyl-1-naphthol [German] [ACD/IUPAC Name]
4-Amino-2-méthyl-1-naphtol [French] [ACD/IUPAC Name]
4-amino-2-methylnaphthalen-1-ol
83-70-5 [RN]
Vitamin K5
[83-70-5]
130-24-5 [RN]
More...

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

KKP97T7O0X [DBID]
BRN 2719282 [DBID]
NSC41793 [DBID]
UNII:KKP97T7O0X [DBID]
UNII-KKP97T7O0X [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 385.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 186.7±24.6 °C
Index of Refraction: 1.712
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 17.54
ACD/KOC (pH 5.5): 255.16
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.39
ACD/KOC (pH 7.4): 311.16
Polar Surface Area: 46 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 140.5±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-006  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  1238
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  350.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-011  atm-m3/mole
   Group Method:   1.99E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.855E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -9.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6018
   Biowin2 (Non-Linear Model)     :   0.5319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1859
   Biowin6 (MITI Non-Linear Model):   0.0907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2099
 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):  0.00581 Pa (4.36E-005 mm Hg)
  Log Koa (Koawin est  ): 11.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000516 
       Octanol/air (Koa) model:  0.0263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  0.678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2760 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8304
      Log Koc:  3.919 

 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 = 0.815 (BCF = 6.538)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.872E+007  hours   (1.613E+006 days)
    Half-Life from Model Lake : 4.224E+008  hours   (1.76E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000197        1.28         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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