ChemSpider 2D Image | 3-NITRO-P-ACETOPHENETIDIDE | C10H12N2O4

3-NITRO-P-ACETOPHENETIDIDE

  • Molecular FormulaC10H12N2O4
  • Average mass224.213 Da
  • Monoisotopic mass224.079712 Da
  • ChemSpider ID14919

More details:

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

3-Nitrophenacetin
1777-84-0 [RN]
217-211-0 [EINECS]
3-NITRO-P-ACETOPHENETIDIDE
Acetamide, N-(4-ethoxy-3-nitrophenyl)- [ACD/Index Name]
N-(4-Ethoxy-3-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Ethoxy-3-nitrophenyl)acetamide [ACD/IUPAC Name]
N-(4-Éthoxy-3-nitrophényl)acétamide [French] [ACD/IUPAC Name]
2-Nitro-4-acetaminofenetol [Czech]
2-Nitro-4-acetaminofenetol
More...

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

F1EYM62K39 [DBID]
BAS 00336914 [DBID]
BRN 2735844 [DBID]
CCRIS 439 [DBID]
HSDB 4116 [DBID]
NCI-C01978 [DBID]
UNII:F1EYM62K39 [DBID]
UNII-F1EYM62K39 [DBID]
ZINC04610610 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 429.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.6±25.9 °C
Index of Refraction: 1.582
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.30
ACD/KOC (pH 5.5): 184.80
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.30
ACD/KOC (pH 7.4): 184.80
Polar Surface Area: 84 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 174.9±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-007  (Modified Grain method)
    Subcooled liquid VP: 9.9E-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):  173.4
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  678.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.193E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -10.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6778
   Biowin2 (Non-Linear Model)     :   0.9051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2543
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1873
 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):  0.00132 Pa (9.9E-006 mm Hg)
  Log Koa (Koawin est  ): 12.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  0.509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0759 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6813 E-12 cm3/molecule-sec
      Half-Life =     1.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.9
      Log Koc:  1.770 

 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 = 1.000 (BCF = 9.995)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.59E+008  hours   (1.913E+007 days)
    Half-Life from Model Lake : 5.007E+009  hours   (2.086E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       1.89e-005       33.4         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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