ChemSpider 2D Image | 2-(4-Chlorophenyl)-3-nitro-1-propanamine | C9H11ClN2O2

2-(4-Chlorophenyl)-3-nitro-1-propanamine

  • Molecular FormulaC9H11ClN2O2
  • Average mass214.649 Da
  • Monoisotopic mass214.050903 Da
  • ChemSpider ID2291476

More details:

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

2-(4-Chlorophenyl)-3-nitro-1-propanamine [ACD/IUPAC Name]
2-(4-Chlorophényl)-3-nitro-1-propanamine [French] [ACD/IUPAC Name]
2-(4-Chlorophenyl)-3-nitropropan-1-amine
2-(4-Chlorphenyl)-3-nitro-1-propanamin [German] [ACD/IUPAC Name]
Benzeneethanamine, 4-chloro-β-(nitromethyl)- [ACD/Index Name]
149172-64-5 [RN]
3-amino-2-(4-chlorophenyl)nitropropane
N-BAC

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

Density: 1.3±0.1 g/cm3
Boiling Point: 347.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 164.0±26.5 °C
Index of Refraction: 1.567
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.22
Polar Surface Area: 72 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 167.9±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000134  (Modified Grain method)
    Subcooled liquid VP: 0.000778 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):  4852
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2367.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-010  atm-m3/mole
   Group Method:   2.74E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.800E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -7.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6714
   Biowin2 (Non-Linear Model)     :   0.4091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2350
   Biowin6 (MITI Non-Linear Model):   0.0709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2000
 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):  0.104 Pa (0.000778 mm Hg)
  Log Koa (Koawin est  ): 9.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E-005 
       Octanol/air (Koa) model:  0.00074 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00104 
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  0.0559 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7987 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2472
      Log Koc:  3.393 

 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 = 0.650 (BCF = 4.466)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.131E+007  hours   (1.304E+006 days)
    Half-Life from Model Lake : 3.415E+008  hours   (1.423E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000288        7.6          1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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