ChemSpider 2D Image | BX7175000 | C8H10N2O

BX7175000

  • Molecular FormulaC8H10N2O
  • Average mass150.178 Da
  • Monoisotopic mass150.079315 Da
  • ChemSpider ID8419

More details:






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

138-89-6 [RN]
205-343-1 [EINECS]
4-Nitroso-N,N-dimethylaniline
Benzenamine, N,N-dimethyl-4-nitroso- [ACD/Index Name]
BX7175000
MFCD00002063 [MDL number]
N,N-Dimethyl-4-nitrosoanilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-nitrosoaniline [ACD/IUPAC Name]
N,N-Diméthyl-4-nitrosoaniline [French] [ACD/IUPAC Name]
P-NITROSO-N,N-DIMETHYLANILINE
More...

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

726V2ETM9E [DBID]
73880_FLUKA [DBID]
AB-131/40181212 [DBID]
AI3-15393 [DBID]
AIDS040681 [DBID]
AIDS-040681 [DBID]
BRN 0607293 [DBID]
CCRIS 3057 [DBID]
D172405_SIAL [DBID]
HSDB 1320 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 258.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 110.3±22.6 °C
Index of Refraction: 1.529
Molar Refractivity: 44.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.58
ACD/KOC (pH 5.5): 248.44
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.58
ACD/KOC (pH 7.4): 248.44
Polar Surface Area: 33 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 143.7±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0827  (Modified Grain method)
    MP  (exp database):  92.5 deg C
    Subcooled liquid VP: 0.371 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):  1369
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1495.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -4.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4708
   Biowin2 (Non-Linear Model)     :   0.2064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2142
   Biowin6 (MITI Non-Linear Model):   0.1062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7796
 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):  49.5 Pa (0.371 mm Hg)
  Log Koa (Koawin est  ): 6.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-008 
       Octanol/air (Koa) model:  7.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.19E-006 
       Mackay model           :  4.85E-006 
       Octanol/air (Koa) model:  5.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.9935 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.52E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.2
      Log Koc:  2.382 

 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 = 0.871 (BCF = 7.436)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        802  hours   (33.42 days)
    Half-Life from Model Lake :       8852  hours   (368.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0819          1.31         1000       
   Water     30.5            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 801 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0827  (Modified Grain method)
    MP  (exp database):  92.5 deg C
    Subcooled liquid VP: 0.371 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):  1369
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1495.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -4.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4708
   Biowin2 (Non-Linear Model)     :   0.2064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2142
   Biowin6 (MITI Non-Linear Model):   0.1062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7796
 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):  49.5 Pa (0.371 mm Hg)
  Log Koa (Koawin est  ): 6.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-008 
       Octanol/air (Koa) model:  7.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.19E-006 
       Mackay model           :  4.85E-006 
       Octanol/air (Koa) model:  5.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.9935 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.52E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.2
      Log Koc:  2.382 

 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 = 0.871 (BCF = 7.436)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        802  hours   (33.42 days)
    Half-Life from Model Lake :       8852  hours   (368.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0819          1.31         1000       
   Water     30.5            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 801 hr




                    

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