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ChemSpider 2D Image | 4-{2-[Methyl(nitroso)amino]ethyl}phenol | C9H12N2O2

4-{2-[Methyl(nitroso)amino]ethyl}phenol

  • Molecular FormulaC9H12N2O2
  • Average mass180.204 Da
  • Monoisotopic mass180.089874 Da
  • ChemSpider ID118792

More details:






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

4-{2-[Methyl(nitroso)amino]ethyl}phenol [ACD/IUPAC Name]
4-{2-[Methyl(nitroso)amino]ethyl}phenol [German] [ACD/IUPAC Name]
4-{2-[Méthyl(nitroso)amino]éthyl}phénol [French] [ACD/IUPAC Name]
4-Hydroxy-N-nitroso-N-methyl-2-phenylethylamine
Phenol, 4-(2-(methylnitrosoamino)ethyl)-
Phenol, 4-[2-(methylnitrosoamino)ethyl]- [ACD/Index Name]
81536-58-5 [RN]
84605-04-9 [RN]
N-Nitroso-N-methyltyramine
NNMT

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

Density: 1.1±0.1 g/cm3
Boiling Point: 389.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 189.3±23.2 °C
Index of Refraction: 1.545
Molar Refractivity: 50.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.96
ACD/KOC (pH 5.5): 93.28
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.95
ACD/KOC (pH 7.4): 93.02
Polar Surface Area: 53 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 158.1±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-006  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  3.869e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70553 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 :   2.29E-011  atm-m3/mole
   Group Method:   3.70E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.131E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -9.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3078
   Biowin2 (Non-Linear Model)     :   0.2103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0627
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3597
 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):  0.00648 Pa (4.86E-005 mm Hg)
  Log Koa (Koawin est  ): 9.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000463 
       Octanol/air (Koa) model:  0.0019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0164 
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  0.132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8408 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4810
      Log Koc:  3.682 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.124E+008  hours   (8.851E+006 days)
    Half-Life from Model Lake : 2.317E+009  hours   (9.656E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.97e-005       4.77         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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