ChemSpider 2D Image | 1-nitroso-4-benzoyl-3,5-dimethylpiperazine | C13H17N3O2

1-nitroso-4-benzoyl-3,5-dimethylpiperazine

  • Molecular FormulaC13H17N3O2
  • Average mass247.293 Da
  • Monoisotopic mass247.132080 Da
  • ChemSpider ID131984

More details:

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

1-Benzoyl-2,6-dimethyl-4-nitrosopiperazine
(2,6-Dimethyl-4-nitroso-1-piperazinyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(2,6-Dimethyl-4-nitroso-1-piperazinyl)(phenyl)methanone [ACD/IUPAC Name]
(2,6-Diméthyl-4-nitroso-1-pipérazinyl)(phényl)méthanone [French] [ACD/IUPAC Name]
(2,6-dimethyl-4-nitrosopiperazin-1-yl)(phenyl)methanone
1-nitroso-4-benzoyl-3,5-dimethylpiperazine
4-Benzoyl-3,5-dimethyl N-nitrosopiperazine
61034-40-0 [RN]
Methanone, (2,6-dimethyl-4-nitroso-1-piperazinyl)phenyl- [ACD/Index Name]
(2,6-Dimethyl-4-nitroso-piperazin-1-yl)-phenyl-methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4U5I89863J [DBID]
UNII:4U5I89863J [DBID]
CCRIS 1370 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 434.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.8±26.8 °C
Index of Refraction: 1.599
Molar Refractivity: 69.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.34
ACD/KOC (pH 5.5): 99.59
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.34
ACD/KOC (pH 7.4): 99.59
Polar Surface Area: 53 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 204.0±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  752.1
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5445.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.470E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -10.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4436
   Biowin2 (Non-Linear Model)     :   0.6745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2353  (months      )
   Biowin4 (Primary Survey Model) :   3.7197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0048
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3110
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 12.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  1.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0469 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3277
      Log Koc:  3.515 

 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 = 0.664 (BCF = 4.611)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.989E+009  hours   (1.246E+008 days)
    Half-Life from Model Lake : 3.261E+010  hours   (1.359E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       2.72e-006       4.42         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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