ChemSpider 2D Image | MFCD01472168 | C18H20N2O6

MFCD01472168

  • Molecular FormulaC18H20N2O6
  • Average mass360.361 Da
  • Monoisotopic mass360.132141 Da
  • ChemSpider ID1002276

More details:






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

Acetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)- [ACD/Index Name]
MFCD01472168
N-(2-(3,4-DIMETHOXYPHENYL)ETHYL)-2-(2-NITROPHENOXY)ACETAMIDE
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-(2-nitrophénoxy)acétamide [French] [ACD/IUPAC Name]
301692-67-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

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

BIM-0030279.P001 [DBID]
CBMicro_030385 [DBID]
CDS1_004721 [DBID]
DivK1c_005761 [DBID]
ZINC00947087 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.3±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.12
ACD/KOC (pH 5.5): 573.42
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.12
ACD/KOC (pH 7.4): 573.42
Polar Surface Area: 103 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 289.4±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-011  (Modified Grain method)
    Subcooled liquid VP: 5.23E-009 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):  10.92
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9315
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9298  (months      )
   Biowin4 (Primary Survey Model) :   3.5877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2663
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3088
 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):  6.97E-007 Pa (5.23E-009 mm Hg)
  Log Koa (Koawin est  ): 16.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3 
       Octanol/air (Koa) model:  2.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1999 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.758E+004
      Log Koc:  4.441 

 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 = 1.375 (BCF = 23.69)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.001E+012  hours   (4.172E+010 days)
    Half-Life from Model Lake : 1.092E+013  hours   (4.551E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       1.53e-006       3.88         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr




                    

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