ChemSpider 2D Image | NOVEMBICHIN FREE BASE | C7H14Cl3N

NOVEMBICHIN FREE BASE

  • Molecular FormulaC7H14Cl3N
  • Average mass218.552 Da
  • Monoisotopic mass217.019180 Da
  • ChemSpider ID96398

More details:

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

1-Propanamine, 2-chloro-N,N-bis(2-chloroethyl)- [ACD/Index Name]
2-Chlor-N,N-bis(2-chlorethyl)-1-propanamin [German] [ACD/IUPAC Name]
2-Chloro-N,N-bis(2-chloroethyl)-1-propanamine [ACD/IUPAC Name]
2-Chloro-N,N-bis(2-chloroéthyl)-1-propanamine [French] [ACD/IUPAC Name]
3572-69-8 [RN]
NOVEMBICHIN FREE BASE
1936-40-9 [RN]
2-chloro-n,n-bis(2-chloroethyl)propan-1-amine
3-04-00-00266 [Beilstein]
Bis(β-chloroethyl)-β-chloropropylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N8648J31UU [DBID]
UNII:N8648J31UU [DBID]
BRN 1742716 [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: 174.0±20.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 59.0±21.8 °C
Index of Refraction: 1.479
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 10.68
ACD/KOC (pH 5.5): 172.78
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.72
ACD/KOC (pH 7.4): 238.22
Polar Surface Area: 3 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 185.9±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0175  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1794
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1434.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-006  atm-m3/mole
   Group Method:   3.54E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.805E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -3.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1041
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9419  (months      )
   Biowin4 (Primary Survey Model) :   2.9426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1772
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3982
 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):  2.33 Pa (0.0175 mm Hg)
  Log Koa (Koawin est  ): 6.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  5.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  4.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2099 E-12 cm3/molecule-sec
      Half-Life =     0.954 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1040
      Log Koc:  3.017 

 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 = 1.372 (BCF = 23.58)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.445E+005  hours   (1.019E+004 days)
    Half-Life from Model Lake : 2.668E+006  hours   (1.111E+005 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       0.0186          22.9         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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