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Search term: MF = 'C_{4}H_{6}ClNO_{2}'
ChemSpider 2D Image | 3-Chloro-2-(nitromethyl)-1-propene | C4H6ClNO2

3-Chloro-2-(nitromethyl)-1-propene

  • Molecular FormulaC4H6ClNO2
  • Average mass135.549 Da
  • Monoisotopic mass135.008713 Da
  • ChemSpider ID209979

More details:

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

1-Propene, 3-chloro-2-(nitromethyl)- [ACD/Index Name]
3-Chlor-2-(nitromethyl)-1-propen [German] [ACD/IUPAC Name]
3-Chloro-2-(nitromethyl)-1-propene [ACD/IUPAC Name]
3-Chloro-2-(nitrométhyl)-1-propène [French] [ACD/IUPAC Name]
2-(Chloromethyl)-3-nitroprop-1-ene
81991-69-7 [RN]
DIMETHYL 2-[(E)-{1-(4,6-DIOXO-1,4,5,6-TETRAHYDRO-1,3,5-TRIAZIN-2-YL)-2-[(2-METHOXYPHENYL)AMINO]-2-OXOETHYL}DIAZENYL]BENZENE-1,4-DICARBOXYLATE

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

NSC46463 [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: 215.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 84.2±24.0 °C
Index of Refraction: 1.458
Molar Refractivity: 31.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.31
ACD/KOC (pH 5.5): 130.04
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 5.98
ACD/KOC (pH 7.4): 123.32
Polar Surface Area: 46 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 113.6±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.645  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1500
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3297.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.669E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -2.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5716
   Biowin2 (Non-Linear Model)     :   0.3167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4212
   Biowin6 (MITI Non-Linear Model):   0.2478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7264
 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):  78.3 Pa (0.587 mm Hg)
  Log Koa (Koawin est  ): 4.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-008 
       Octanol/air (Koa) model:  8.02E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-006 
       Mackay model           :  3.07E-006 
       Octanol/air (Koa) model:  6.41E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8450 E-12 cm3/molecule-sec
      Half-Life =     0.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.811 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.023750 E-17 cm3/molecule-sec
      Half-Life =     1.119 Days (at 7E11 mol/cm3)
      Half-Life =     26.866 Hrs
   Fraction sorbed to airborne particulates (phi): 2.23E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.1
      Log Koc:  1.940 

 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 = 0.540 (BCF = 3.466)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.54  hours
    Half-Life from Model Lake :      354.4  hours   (14.77 days)

 Removal In Wastewater Treatment:
    Total removal:               3.62  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                1.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.969           9.04         1000       
   Water     39.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 566 hr

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