ChemSpider 2D Image | 4-[3-Chloro-5-(1-methylhydrazino)-2,6-dinitrophenyl]morpholine | C11H14ClN5O5

4-[3-Chloro-5-(1-methylhydrazino)-2,6-dinitrophenyl]morpholine

  • Molecular FormulaC11H14ClN5O5
  • Average mass331.712 Da
  • Monoisotopic mass331.068359 Da
  • ChemSpider ID2057432

More details:

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

4-[3-Chlor-5-(1-methylhydrazino)-2,6-dinitrophenyl]morpholin [German] [ACD/IUPAC Name]
4-[3-Chloro-5-(1-methylhydrazino)-2,6-dinitrophenyl]morpholine [ACD/IUPAC Name]
4-[3-Chloro-5-(1-méthylhydrazino)-2,6-dinitrophényl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[3-chloro-5-(1-methylhydrazinyl)-2,6-dinitrophenyl]- [ACD/Index Name]
680580-12-5 [RN]
MFCD01566239 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 583.1±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: 306.4±30.1 °C
Index of Refraction: 1.665
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.14
ACD/KOC (pH 5.5): 488.92
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.22
ACD/KOC (pH 7.4): 489.83
Polar Surface Area: 133 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 213.5±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-009  (Modified Grain method)
    Subcooled liquid VP: 4.04E-007 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):  351.7
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27190 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.146E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -8.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7555
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6569  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6893  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0125
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9815
 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):  5.39E-005 Pa (4.04E-007 mm Hg)
  Log Koa (Koawin est  ): 10.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  0.00885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.668 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.3384 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.4
      Log Koc:  2.445 

 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 = 0.522 (BCF = 3.329)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.039E+007  hours   (1.683E+006 days)
    Half-Life from Model Lake : 4.406E+008  hours   (1.836E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000622        2.97         1000       
   Water     35              4.32e+003    1000       
   Soil      64.9            8.64e+003    1000       
   Sediment  0.0968          3.89e+004    0          
     Persistence Time: 2.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement