ChemSpider 2D Image | 4-(Hydroxymethyl)-6-[(4-nitrophenyl)amino]-1,2,3-cyclohexanetriol | C13H18N2O6

4-(Hydroxymethyl)-6-[(4-nitrophenyl)amino]-1,2,3-cyclohexanetriol

  • Molecular FormulaC13H18N2O6
  • Average mass298.292 Da
  • Monoisotopic mass298.116486 Da
  • ChemSpider ID170118

More details:






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

1,2,3-Cyclohexanetriol, 4-(hydroxymethyl)-6-[(4-nitrophenyl)amino]- [ACD/Index Name]
4-(Hydroxymethyl)-6-[(4-nitrophenyl)amino]-1,2,3-cyclohexanetriol [ACD/IUPAC Name]
4-(Hydroxyméthyl)-6-[(4-nitrophényl)amino]-1,2,3-cyclohexanetriol [French] [ACD/IUPAC Name]
4-(Hydroxymethyl)-6-[(4-nitrophenyl)amino]-1,2,3-cyclohexantriol [German] [ACD/IUPAC Name]
97380-32-0 [RN]
N-(4-Nitrophenyl)validamine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 543.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 282.2±30.1 °C
Index of Refraction: 1.699
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.50
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.50
Polar Surface Area: 139 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 76.6±3.0 dyne/cm
Molar Volume: 192.8±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-013  (Modified Grain method)
    Subcooled liquid VP: 2.03E-011 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):  2.616e+004
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.106E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -14.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7017
   Biowin2 (Non-Linear Model)     :   0.2366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8753  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2882
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5968
 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):  2.71E-009 Pa (2.03E-011 mm Hg)
  Log Koa (Koawin est  ): 14.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+003 
       Octanol/air (Koa) model:  36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.0489 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.42E+013  hours   (5.918E+011 days)
    Half-Life from Model Lake : 1.549E+014  hours   (6.456E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000102        3.51         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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