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Search term: MF = 'C_{11}H_{16}N_{2}O_{3}'

ChemSpider 2D Image | 2-{[3-(4-Nitrophenyl)propyl]amino}ethanol | C11H16N2O3

2-{[3-(4-Nitrophenyl)propyl]amino}ethanol

  • Molecular FormulaC11H16N2O3
  • Average mass224.256 Da
  • Monoisotopic mass224.116089 Da
  • ChemSpider ID8596606

More details:






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

2-{[3-(4-Nitrophenyl)propyl]amino}ethanol [ACD/IUPAC Name]
2-{[3-(4-Nitrophenyl)propyl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[3-(4-Nitrophényl)propyl]amino}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[3-(4-nitrophenyl)propyl]amino]- [ACD/Index Name]
1187-42-4 [RN]
130634-09-2 [RN]
'130634-09-2
2-((3-(4-Nitrophenyl)propyl)amino)ethanol
2-[3-(4-Nitrophenyl)propylamino]ethanol
2-{[3-(4-nitrophenyl)propyl]amino}ethan-1-ol
More...

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

CCRIS 4693 [DBID]
MFCD00012482 [DBID] [MDL number]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-32781]
    • Safety:

      20/21/22 Novochemy [NC-32781]
      20/21/36/37/39 Novochemy [NC-32781]
      GHS07; GHS09 Novochemy [NC-32781]
      H332; H403 Novochemy [NC-32781]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-32781]
      Warning Novochemy [NC-32781]
      Xn Novochemy [NC-32781]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 194.5±23.7 °C
Index of Refraction: 1.560
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 189.9±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-007  (Modified Grain method)
    Subcooled liquid VP: 1.89E-006 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):  9322
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26200 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-013  atm-m3/mole
   Group Method:   7.39E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.811E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -10.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7030
   Biowin2 (Non-Linear Model)     :   0.5301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2266
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5325
 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):  0.000252 Pa (1.89E-006 mm Hg)
  Log Koa (Koawin est  ): 12.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.301 
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.6963 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  217.6
      Log Koc:  2.338 

 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 = -0.302 (BCF = 0.4992)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.186E+010  hours   (4.943E+008 days)
    Half-Life from Model Lake : 1.294E+011  hours   (5.393E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.32e-006       2.8          1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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